NCI_AOD_11
  SciTegic11012413022D

 42 48  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0185    7.4950    0.0000 O   0  0
   -1.2780    8.2495    0.0000 C   0  0
   -1.2728    9.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 13 17  1  6
 17 18  2  0
 14 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 21  1  0
 32 33  1  0
 19 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  2  0
 40 41  1  0
 41 42  2  0
 42 12  1  0
 42 34  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33353

> <plate>
NCI_AODXI_1

> <well>
A03

> <supplier_cmpd_name>
Etoposide

> <ctcr_id>
4351

> <supplier_cmpd_id>
Etoposide

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26

> <pd_targets>
{TOP2A,ALOX15,TOP2B,SLCO1B3,NCOA1,LMP1,NCOA3,BLM,LMNA,GAA,RECQL,PMP22,POLB,GMNN,APEX1,NPSR1,NFO,MTOR,KMT2A,MEN1,RORC}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor",Isomerase,Oxidoreductase,"Electrochemical transporter",Writer,Hydro
lase,"Family A G protein-coupled receptor",Kinase,Reader,"Nuclear receptor","SLC superfamily of solute carriers","Histone acetyltransferase","Peptide receptor (family A GPCR)","Protein Kinase",Bromodo
main,"Nuclear hormone receptor subfamily 1","SLC21/SLCO family of organic anion transporting polypeptides","SRC family","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Nuclea
r hormone receptor subfamily 1 group F","Neuropeptide receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"DNA topoisomerases","Eicosanoid turnover","SLC superfamily of solute carriers","Chromatin modifying enzymes","3.2.1.- Glycosidases","G protein-coupled receptors","Kina
ses (EC 2.7.x.x)","Nuclear hormone receptors",Lipoxygenases,"SLCO family of organic anion transporting polypeptides","2.3.1.48 Histone acetyltransferases (HATs)","Neuropeptide S receptor",Atypical,"1F
. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"Metabolism of lipids","Post-translational protein modification
","DNA Double-Strand Break Repair","Diseases of metabolism","Nervous system development","Base Excision Repair","Infectious disease","RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transi
tion","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Homology Directed Repair","M Phase","Diseases of c
arbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Leishmania infection","Generic Transcription Pathway","G0 and Early G1
","Biosynthesis of DPA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","PPARA activates gene expression","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania 
parasite growth and survival","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Transcription of E2F targets under negative control by DREAM complex","Biosynthesis of DPAn-3 
SPMs","SUMOylation of DNA replication proteins","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Glycogen s
torage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","Regulat
ion of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 27-hydroxycholesterol",
"Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"Vepesid J","Epipodophyllotoxin VP-16213","Epipodophyllotoxin VP16213",VP-16,VP16,NSC141540,"Etopophos (Bristol Meyers)","4'-Demethylepipodophyllotoxin ethylidene-.beta.-D-glucoside","4'Demethylepipo
dophyllotoxin ethylidene.beta.Dglucoside",BSPBio_001067,BSPBio001067,BSPBio-001067,"BSPBio 001067",KBioGR_000407,KBioGR000407,KBioGR-000407,"KBioGR 000407",KBioSS_000407,KBioSS000407,KBioSS-000407,"KB
ioSS 000407",CHEMBL16671,SCHEMBL5020107,BCBcMAP01_000114,BCBcMAP01000114,BCBcMAP01-000114,"BCBcMAP01 000114",KBio2_0004,KBio20004,KBio2-0004,"KBio2 0004",141540,"NSC 141540",Etoposide}

> <pdid>
PD001532

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{439525}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 35 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -0.9876   -5.2165    0.0000 N   0  0
    0.5042   -5.3733    0.0000 C   0  0
    1.2560   -6.6692    0.0000 C   0  0
    2.7569   -6.6671    0.0000 N   0  0
    3.5115   -7.9635    0.0000 C   0  0
    5.0115   -7.9582    0.0000 C   0  0
    5.7569   -6.6566    0.0000 O   0  0
    5.0024   -5.3602    0.0000 C   0  0
    3.5024   -5.3654    0.0000 C   0  0
    1.1143   -4.0030    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 F   0  0
    1.2954    5.2529    0.0000 C   0  0
    2.5925    6.0081    0.0000 O   0  0
    2.5879    7.5081    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6020    5.9998    0.0000 O   0  0
   -2.6023    7.4998    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -2.5981    2.9968    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  2  0
 21 22  1  0
 22 11  1  0
 22 23  2  0
 23  3  1  0
 23  8  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 24  1  0
 34 35  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33354

> <plate>
NCI_AODXI_1

> <well>
B03

> <supplier_cmpd_name>
Pemigatinib

> <ctcr_id>
15069

> <supplier_cmpd_id>
Pemigatinib

> <smiles>
CCN1C(=O)N(Cc2c[nH]c3nc(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{INCB054828,HY-109099,Pemigatinib,Pemigatinib}

> <pdid>

> <targets>
{FGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
NCI_AOD_11
  SciTegic11012413022D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5962   -4.1069    0.0000 O   0  0
   -8.9138   -4.8255    0.0000 P   0  0
  -10.1939   -4.0436    0.0000 O   0  0
  -10.2311   -5.5430    0.0000 O   0  0
   -8.9513   -6.3250    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33355

> <plate>
NCI_AODXI_1

> <well>
C03

> <supplier_cmpd_name>
Fludarabine phosphate

> <ctcr_id>
5380

> <supplier_cmpd_id>
Fludarabine phosphate

> <smiles>
Nc1nc(F)nc2n(cnc12)C3OC(CO[P](O)(O)=O)C(O)C3O

> <pd_targets>
{CA5A,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Lyase,Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Reversible hydration of carbon dioxide"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{fludara,FAMP,"9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-.beta.-D-arabinofuranosyl)-","9HPurin6amine, 2fluoro9(5Ophosphono.beta.Darabinofuranosyl)","9H Purin 6 amine, 2 fluoro 9 (5 O phosphono .beta
. D arabinofuranosyl)",2-F-ara-AMP,2FaraAMP,2FaraAM,312887,"NSC 312887","Fludarabine phosphate"}

> <pdid>
PD000327

> <targets>
{}

> <classes>
{"Purine Antimetabolite"}

> <pubchem_cids>
{3368,118985277}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 35 39  0  0  0  0            999 V2000
   -4.9623    7.9857    0.0000 C   0  0
   -4.2165    9.2871    0.0000 C   0  0
   -2.7483    8.9800    0.0000 C   0  0
   -2.6056    7.4996    0.0000 N   0  0
   -3.9550    6.8742    0.0000 C   0  0
   -1.3050    6.7507    0.0000 C   0  0
   -1.3022    5.2499    0.0000 C   0  0
   -0.0016    4.5011    0.0000 O   0  0
    0.0012    3.0002    0.0000 C   0  0
   -1.2981    2.2506    0.0000 C   0  0
   -1.2985    0.7506    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.5989   -1.4998    0.0000 N   0  0
    3.8981   -2.2494    0.0000 C   0  0
    3.8985   -3.7494    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0
    1.3000   -3.7500    0.0000 N   0  0
    3.9000   -3.7500    0.0000 C   0  0
    3.9010   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.4990   -2.2500    0.0000 C   0  0
    6.5000   -3.7500    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33  9  1  0
 33 34  2  0
 34 12  1  0
 24 35  2  0
 35 20  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33356

> <plate>
NCI_AODXI_1

> <well>
D03

> <supplier_cmpd_name>
Pacritinib

> <ctcr_id>
3986

> <supplier_cmpd_id>
Pacritinib

> <smiles>
C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5

> <pd_targets>
{JAK3,JAK2,JAK1,FLT3,TYK2,CCNA1,CCNA2,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","CMG
C protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Janus kinase (JakA) family","Type III RTKs: PDGFR"
,CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Signal Transduction","Cytokine Signaling in Immune system",Mitotic,"Signaling by Receptor Tyrosine Kinases","Signaling by Interleukins","Mitotic G1 phase and G1/S transi
tion","Interferon Signaling","Signaling by Insulin receptor","Interleukin-2 family signaling","G1 Phase","Antiviral mechanism by IFN-stimulated genes","Insulin receptor signalling cascade","Interferon
 alpha/beta signaling","Interleukin-15 signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism","IRS-mediated signalling","Regulation of IFNA signaling","PI3K Cascade"}

> <broad_targets>
{FLT3,JAK1,JAK2,JAK3}

> <broad_moa>
{"FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{Pacritinib(SB1518),CHEMBL2181330,HMS3653B08,HMS3673G03,ZINC43153645,ZINC95938301,AK311720,DA-40351,DA40351,FT-0701734,FT0701734,T6020,S8057,Pacritinib,"Pacritinib (SB1518)"}

> <pdid>
PD036192

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{73354318}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 37 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 N   0  0
   -9.0793    5.2719    0.0000 C   0  0
   -7.7764    6.0151    0.0000 O   0  0
  -10.3749    6.0295    0.0000 C   0  0
  -11.7592    6.1035    0.0000 C   0  0
  -11.0161    4.8004    0.0000 C   0  0
  -10.3671    7.5307    0.0000 C   0  0
   -9.0640    8.2735    0.0000 O   0  0
  -11.6625    8.2886    0.0000 N   0  0
  -11.6547    9.7894    0.0000 C   0  0
  -12.9483   10.5489    0.0000 C   0  0
  -12.9374   12.0489    0.0000 C   0  0
  -11.6330   12.7894    0.0000 C   0  0
  -11.6222   14.2894    0.0000 F   0  0
  -10.3394   12.0301    0.0000 C   0  0
  -10.3502   10.5301    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33357

> <plate>
NCI_AODXI_1

> <well>
E03

> <supplier_cmpd_name>
Cabozantinib

> <ctcr_id>
3519

> <supplier_cmpd_id>
Cabozantinib

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC

> <pd_targets>
{MST1R,MET,KDR,RET,KIT,FLT3,TEK,EGFR,FLT1,AXL,SRC,FGFR1,AURKA,FLT4,KIF5B,CCDC6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Src family","Tyrosine pr
otein kinase FGFR family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rec
eptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src fa
mily","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growt
h factor receptors and second messengers","MAPK family signaling cascades","Signaling by GPCR","RNA Polymerase II Transcription","Signaling by MST1","Axon guidance","Signaling by VEGF","Signaling by K
IT in disease","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","GPCR downstream signalling","Signaling by NTRKs","Signaling by FGFR in disease","Generic Transcription Pathway","Semaphorin inte
ractions","VEGFA-VEGFR2 Pathway","RET signaling","Drug resistance of KIT mutants","Insulin receptor signalling cascade","RAF/MAP kinase cascade","G alpha (q) signalling events","VEGF ligand-receptor i
nteractions","Signaling by NTRK1 (TRKA)","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Dasatinib-resistant
 KIT mutants","IRS-mediated signalling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGF binds to VEGFR leading to receptor dimerization","Signalling to ERKs","FGFR1 mutant receptor activation
","Regulation of TP53 Activity","Sema4D mediated inhibition of cell attachment and migration","PI3K Cascade","EGFR Transactivation by Gastrin","Signalling to RAS","Signaling by activated point mutants
 of FGFR1","Regulation of TP53 Activity through Phosphorylation","p38MAPK events"}

> <broad_targets>
{KDR,MET,RET}

> <broad_moa>
{"RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{SB20062,Cabozantinib,849217-68-1,849217681,Cometriq,XL184,XL-184,BMS-907351,BMS907351,"XL 184","BMS 907351","Cabozantinib (XL184, BMS-907351)","Cabozantinib (XL184, BMS907351)",UNII-1C39JW444G,UNII1C
39JW444G,CHEBI:72317,"XL-184 free base","XL184 free base",1C39JW444G,MFCD20926324,"Cabometyx (TN)","Cometriq (TN)",Cabo,T2586,T5164,761068,S1119,"Cabozantinib hydrochloride (849217-68-1(free base))",c
abozantinib}

> <pdid>
PD003215

> <targets>
{VEGFR,c-Kit,Tie-2,Axl,FLT3,c-Met,Apoptosis,c-Met/HGFR,TAM Receptor}

> <classes>
{Tyrosine kinase inhibitor,Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25102847}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 19 19  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33358

> <plate>
NCI_AODXI_1

> <well>
G03

> <supplier_cmpd_name>
Vorinostat

> <ctcr_id>
1952

> <supplier_cmpd_id>
Vorinostat

> <smiles>
ONC(=O)CCCCCCC(=O)Nc1ccccc1

> <pd_targets>
{GLI1,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,BRD4,HDA106,NCOR2,NCOR1,HDAH,LTA4H,KDM4E,NR0B1,NR1I2,HD1B,RCOR3,CYP3A4,CFTR,PAX8}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Ion channel","Unclassified protein",Eraser,Reader,Hydrolase,Protease,"Nuclear receptor","Cytochrome P450","Other ion channel","Histone deacetylas
e",Bromodomain,"Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Chloride channel","HDAC class I","HDAC 
class IV","HDAC class IIb","HDAC class IIa","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group I","Cytoc
hrome P450 family 3A","Cystic fibrosis transmembrane conductance regulator","Metallo protease M1 family","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 g
roup I member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets","Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","Other ion channels","Anti-infective 
targets","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","MA: Metallo (M) Peptidases","1.14.11.- Histone demethylases","0B. DAX-like receptors","1I. Vitamin D recept
or-like receptors","CYP3 family","Chloride channels","Antimalarial targets","Bromodomain kinase (BRDK) family","M1: Aminopeptidase N",CFTR,"Histone deacetylases (HDACs) (<i>Plasmodium</i> spp.)"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,Metabolism,"Metabolism of proteins",Autophagy,"Signaling by Hedgehog","RNA Polymerase II Transcription",Mitotic,"Disorders
 of Developmental Biology","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Post-translational protein modification",Macr
oautophagy,"Hedgehog 'off' state","Generic Transcription Pathway","M Phase","Disorders of Nervous System Development","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized
 proresolving mediators (SPMs)",SUMOylation,"Selective autophagy","Degradation of GLI1 by the proteasome","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Pervasive developmental
 disorders","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcri
ption pathway","SUMO E3 ligases SUMOylate target proteins",Aggrephagy,"Regulation of TP53 Activity","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","Constitutive Signaling by NOTCH1 HD
+PEST Domain Mutants","RUNX2 regulates bone development","Biosynthesis of aspirin-triggered D-series resolvins","SUMOylation of intracellular receptors","Biosynthesis of maresins","Regulation of TP53 
Activity through Acetylation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differen
tiation","RUNX2 regulates chondrocyte maturation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC5,HDAC6,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Vorinostat,149647-78-9,149647789,SAHA,"suberoylanilide hydroxamic acid",Zolinza,N-hydroxy-N'-phenyloctanediamide,NhydroxyN'phenyloctanediamide,"Suberanilohydroxamic acid",N1-hydroxy-N8-phenyloctanedi
amide,N1hydroxyN8phenyloctanediamide,MK-0683,MK0683,"Vorinostat (SAHA, MK0683)","Octanediamide, N-hydroxy-N'-phenyl-","Octanediamide, NhydroxyN'phenyl",N,T1583,701852,10009929,S1047,Prestw-1362,"NSC 7
01852",vorinostat,VORINOSTAT,"SAHA, Zolinza, Vorinostat"}

> <pdid>
PD001323

> <targets>
{HDAC Inhibitors,Autophagy,HDAC,Apoptosis,Filovirus,Mitophagy}

> <classes>
{Epigenetics,HDAC inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5311}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 41 42  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -6.5013   -3.7189    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   10.2915   -1.5124    0.0000 O   0  0
   10.2915   -3.0124    0.0000 C   0  0
    8.9922   -3.7620    0.0000 O   0  0
   11.5915   -3.7624    0.0000 C   0  0
   12.8915   -3.0124    0.0000 C   0  0
   14.1900   -3.7632    0.0000 O   0  0
   12.8929   -1.5115    0.0000 C   0  0
   14.1929   -0.7615    0.0000 C   0  0
   15.4914   -1.5124    0.0000 O   0  0
   14.1943    0.7385    0.0000 O   0  0
   12.8927   -4.5423    0.0000 C   0  0
   11.5940   -5.2930    0.0000 O   0  0
   14.1918   -5.2921    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33359

> <plate>
NCI_AODXI_1

> <well>
I03

> <supplier_cmpd_name>
Tamoxifen citrate

> <ctcr_id>
5844

> <supplier_cmpd_id>
Tamoxifen citrate

> <smiles>
CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RESTW 14",Tamoxan,Tamoxene,Tamoxin,Tamox,MLS001055370,"Tamoxifen citrate",54965-24-1,54965241,"54965 24 1",Istubal,"Tamoxifen (Citrate)","Tamoxifen citrate salt",UNII-7FRV7310N6,UNII7FRV7310N6,"UNII
 7FRV7310N6",C32H37NO8,"ICI 46474","ICI 46,474","Tamoxifen Citrate (Nolvadex)","54965-24-1 (citrate)","54965241 (citrate)","54965 24 1 (citrate)",7FRV7310N,T0835,180973,S1972,NSC180973,1500557,Prestw-
146,"NSC 180973
NSC 180973","Tamoxifen Z-isomer citrate","Tamoxifen Citrate","TAMOXIFEN CITRATE"}

> <pdid>

> <targets>
{Estrogen/progestogen Receptor,Apoptosis,Autophagy,Estrogen Receptor/ERR,HSP}

> <classes>
{antineoplastic,Endocrinology & Hormones,SERM,estrogen antagonist,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{25010734,2733525}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 19 18  0  0  0  0            999 V2000
    7.5987    1.5801    0.0000 H   0  3
    5.0987    1.5801    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 11  1  0
 18 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
NCI_AOD_11

> <id>
33360

> <plate>
NCI_AODXI_1

> <well>
K03

> <supplier_cmpd_name>
Cytarabine hydrochloride

> <ctcr_id>
6627

> <supplier_cmpd_id>
Cytarabine hydrochloride

> <smiles>
[H+].[Cl-].NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O

> <pd_targets>
{MAPT,NCOA3,FFP,POLB,KDM4E,GMNN,NFO,ALDH1A1,NPSR1,LMNA,PMP22,GLA,MDM2,FABI,LMP1,MTOR,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Writer,"Histone acetyltransferase","SRC family",Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein",Transferase,Eraser,Hydrolase
,Oxidoreductase,"Family A G protein-coupled receptor",Ligase,Kinase,"Lysine demethylase","Peptide receptor (family A GPCR)","Protein Kinase","Jumonji domain-containing","Short peptide receptor (family
 A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.3.1.48 Histone acetyltransferases (HATs)",Receptors,"G protein-coupled receptors","E3 ubiquitin ligase components","Kinases (EC 2.7.x.x)","1.14.11.- Histone d
emethylases","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of lipid metabolism by PPARal
pha","Activation of NMDA receptors and postsynaptic events","PPARA activates gene expression","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","DNA Repair","Cell Cycle"
,Disease,"Developmental Biology","Gene expression (Transcription)","Base Excision Repair",Mitotic,"Biological oxidations","Infectious disease","Nervous system development","RNA Polymerase II Transcrip
tion","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Sphingolipid metabolism","Generic Transcription Pathway","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Ethanol oxidation"
,"Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Transcriptional Regulation by TP53","PCNA-Dependent Long Patch Base Excision Repair","Activa
tion of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines
 production","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{UCK2}

> <broad_moa>
{}

> <synonyms>
{"1.beta.-D-Arabinofuranosylcytosine monohydrochloride","1.beta.DArabinofuranosylcytosine monohydrochloride",Cylocide,69-74-9,69749,"Cytosar hydrochloride",NSC63878,"Arabitin hydrochloride","Aracytin 
hydrochloride","Aracytidine hydrochloride","Cytosine, monohydrochloride","Arabinosylcytosine hydrochlor",63878,"NSC 63878
NSC 63878","Cytarabine hydrochloride"}

> <pdid>
PD001475

> <targets>
{}

> <classes>
{"Nucleoside Metabolic Inhibitor"}

> <pubchem_cids>
{92021801,5351180}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33361

> <plate>
NCI_AODXI_1

> <well>
M03

> <supplier_cmpd_name>
Methoxsalen

> <ctcr_id>
1812

> <supplier_cmpd_id>
Methoxsalen

> <smiles>
COc1c2occc2cc3C=CC(=O)Oc13

> <pd_targets>
{CYP3A4,CYP2A13,MAOA,CYP2A6,ACHE,TSHR,CYP2C19,MAPK1,CYP2D6,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor",Kinase,Protease,"Cytochrome P450 family 3","Cytochrome P450 family 2","Peptide receptor (fa
mily A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3A","Cytochrome P450 family 2A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2A6","Cytochrome P450 2C19","CMGC protein kinase MAPK family","C
ytochrome P450 2D6","Metallo protease M34 family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catecholamine turnover","Acetylcholine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP3 family","CYP2 family: drug metabolising subset","Glyco
protein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Metabolism of lipids","Biological oxidations","Infectious disease","Innate Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Fu
nctionalization of compounds","Phospholipid metabolism","Leishmania infection","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Biosynthesis of DHA-derived SPMs","Cytochrome P45
0 - arranged by substrate type","Amine Oxidase reactions","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of ant
hrax toxins","Biosynthesis of maresins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasi
te infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A1,CYP1A2,CYP2A13,CYP2A6,CYP3A4}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{8MO,methoxsalen,8-Methoxypsoralen,8Methoxypsoralen,298-81-7,298817,XANTHOTOXIN,Ammoidin,Meladinine,Xanthotoxine,8-MOP,8MOP,Meloxine,Oxsoralen,"9-Methoxy-7H-furo(3,2-g)chromen-7-one","9Methoxy7Hfuro(3
,2g)chromen7one",Meladinin,Oxypsoralen,Puvalen,Meladoxen,Ammodin,Uvadex,Methoxa-Dome,MethoxaDome,8-Methoxypsoralene,8Methoxypsoralene,Ox,T1548,45923,NSC45923,SAM002548974,1500400,"NSC 45923
NSC 45923",Methoxsalen,CPD000071170,METHOXSALEN}

> <pdid>
PD001860

> <targets>
{Cytochrome P450}

> <classes>
{DNA photoadsorption,pigmentation agent,antipsoriatic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4114}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 24 27  0  0  1  0            999 V2000
    1.4851   -1.5024    0.0000 C   0  0
    2.1092   -0.1384    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0  1  0  0  0
    2.7248   -1.2135    0.0000 C   0  0  2  0  0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 O   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.1234   -5.4906    0.0000 N   0  0
    6.5929   -4.6843    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6281    2.3993    0.0000 C   0  0
    5.0501    1.9218    0.0000 C   0  0  2  0  0  0
    6.3350    1.1594    0.0000 N   0  0
    5.0354    0.4219    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12  3  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 16 15  1  6
 16  3  1  0
 16 14  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 10  1  0
 22 23  2  0
 19 24  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33362

> <plate>
NCI_AODXI_1

> <well>
O03

> <supplier_cmpd_name>
Mitomycin

> <ctcr_id>
1828

> <supplier_cmpd_id>
Mitomycin

> <smiles>
CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C

> <pd_targets>
{IDO1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.13.11.- Dioxygenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Tryptophan catabolism"}

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent","DNA synthesis inhibitor"}

> <synonyms>
{"mitomycin C",Mitomycin,50-07-7,50077,Mutamycin,Ametycine,Mitomycin-C,MitomycinC,Mitocin-C,MitocinC,Ametycin,Mytomycin,Mitomycinum,Mytozytrex,Mitozytrex,"Mitocin C",Mitamycin,MMC,Mitosol,7-Amino-9alp
ha-methoxymitosane,7Amino9alphamethoxymitosane,NSC-26980,NSC26980,C15H18N4O5,"NSC 26980","Mitomycyna C",NCI-C0,NCIC0,T6890,26980,M0440,"NSC 26980
NSC 26980","Mitomycin C",mitomycin}

> <pdid>
PD001946

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{5746}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  6  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33363

> <plate>
NCI_AODXI_1

> <well>
A04

> <supplier_cmpd_name>
Allopurinol

> <ctcr_id>
11049

> <supplier_cmpd_id>
Allopurinol

> <smiles>
O=c1ncnc2[nH][nH]cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{allopurinol,315-30-0,315300,"1H-Pyrazolo(3,4-d)pyrimidin-4-ol","1HPyrazolo(3,4d)pyrimidin4ol",Zyloprim,Lopurin,Zyloric,Atisuril,Bleminol,Caplenal,Uripurinol,Embarin,Foligan,Milurit,Progout,Urosin,Ano
prolin,Cellidrin,Epidropal,Suspendol,Ailural,Allopur,Allural,Alositol,Bloxanth,Cos,T0692,Allopurinol}

> <pdid>

> <targets>
{XO}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{135401907}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4846    7.2349    0.0000 S   0  0
    1.0630    8.6745    0.0000 N   0  0
    2.9422    6.8807    0.0000 O   0  0
    2.5203    8.3200    0.0000 O   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.0532    0.4604    0.0000 F   0  0
   -7.3276    3.0437    0.0000 F   0  0
   -7.9360    1.6729    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33364

> <plate>
NCI_AODXI_1

> <well>
C04

> <supplier_cmpd_name>
Celecoxib

> <ctcr_id>
1124

> <supplier_cmpd_id>
Celecoxib

> <smiles>
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F

> <pd_targets>
{PTGS2,CA2,CA9,CA4,CA3,PTGS1,CA15,MTCA1,NCE103,LMNA,TSHR,CA1,CA7,PTGES,MT-CO2,CA14,CA12,CYP2C9,CA5A,CA6,CDC42,RAC1,CA13,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,MT-CO1,CA5B,
1272966,MTCA2,PGR,PDPK1,ALOX5,PDE5A,RAB2A,MAPK14,RAB7A,CYP3A4,EPHX2,ADRA2B,ADRB3,CACNA1C,SLC6A4,ADORA3,SLC6A2,SLC6A3,CYP2D6,CDH11}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Transporter,"Epigenetic regulator","Transcription factor","Ion channel",Oxidoreductase,Lyase,"Family A G protein-coupled receptor",Isomerase,"Primar
y active transporter","Cytochrome P450",Hydrolase,Eraser,Protease,"Nuclear receptor",Kinase,Phosphodiesterase,"Voltage-gated ion channel","Electrochemical transporter","Peptide receptor (family A GPCR
)","Oxidoreduction-driven transporters","Cytochrome P450 family 2","Histone deacetylase","Cysteine protease","Nuclear hormone receptor subfamily 3","Protein Kinase","Phosphodiesterase 5","Cytochrome P
450 family 3","Serine protease","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","SLC superfamily of solute carriers","Glycohormone receptor","Cytochrome P450 family 2C","HDAC
 class I","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","AGC protein kinase group","Phosphodiesterase 5A","CMGC protein kinase group","Cytochrome P450 family 3A","Serine p
rotease SC clan","Monoamine receptor","SLC06 neurotransmitter transporter family","HDAC class IIb","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 2C9","Cystein
e protease C1A family","Nuclear hormone receptor subfamily 3 group C member 3","AGC protein kinase PDK1 subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Serine protease S33 family",
"Adrenergic receptor","Dopamine receptor","Adenosine receptor","Cytochrome P450 2D6","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Eicosanoid turnover","Carbonic anhydrases","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling
",Hydrolases,"Voltage-gated ion channels","Chromatin modifying enzymes","SLC superfamily of solute carriers",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","CYP2 family: dru
g metabolising subset","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Adrenoce
ptors,"Voltage-gated calcium channels","3.5.1.- Histone deacetylases (HDACs)","Dopamine receptors","SLC6 neurotransmitter transporter family","Adenosine receptors","PDK1 family","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Cell Cycle",Disease,"Immune System","Gene expression (Transcription)","Developmental Biology",Hemostasis,"Signal Tr
ansduction","Neuronal System","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide",Mitotic,"Infectious disease","Cytokine Si
gnaling in Immune system","RNA Polymerase II Transcription","Biological oxidations","Nervous system development","Platelet homeostasis","Innate Immune System","Signaling by GPCR","Disorders of Develop
mental Biology","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes take up carbon dioxide and r
elease oxygen","Cellular response to hypoxia","Fatty acid metabolism","M Phase","Leishmania infection","Signaling by Interleukins","Generic Transcription Pathway","Phase I - Functionalization of compo
unds","Axon guidance","Nitric oxide stimulates guanylate cyclase","Toll-like Receptor Cascades","Infection with Mycobacterium tuberculosis","GPCR ligand binding","Disorders of Nervous System Developme
nt","Neurotransmitter clearance","SLC transporter disorders","Biosynthesis of DPA-derived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","Arachidonic acid metabolism","Mitotic Metap
hase and Anaphase","Leishmania parasite growth and survival","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Parasite infection",
"Semaphorin interactions","cGMP effects","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Cascade","Response of Mtb to phagocytosis","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like recept
ors)","NCAM signaling for neurite out-growth","Pervasive developmental disorders","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX2","Defective SLC6A2 causes orthostat
ic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","Anti-i
nflammatory response favouring Leishmania parasite infection","Interleukin-12 signaling","TP53 Regulates Metabolic Genes",Xenobiotics,"Leishmania phagocytosis","Sema4D in semaphorin signaling","Regula
tion of TP53 Activity","Golgi Cisternae Pericentriolar Stack Reorganization","MyD88 cascade initiated on plasma membrane","Suppression of phagosomal maturation","Biosynthesis of maresins","Amine ligan
d-binding receptors","NCAM1 interactions","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Nucleotide-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","A
DORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","FCGR3A-mediated phagocytosis","Sema4D m
ediated inhibition of cell attachment and migration","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-derived 13-series resolvins","MAP kinase activation","Prevention of phagoso
mal-lysosomal fusion","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation","Adenosine P1 receptors","Initiation of 
Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CA12,PDPK1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"Celebrex (TN)",SMR000550473,CAS-169590-42-5,CAS169590425,SR-01000837528,SR01000837528,Celecoxibum,"Celecoxib (USAN:INN:BAN)","CCRIS 9330",TPI-336,TPI336,Celecoxib-(d4),Celecoxib(d4),"Onsenal (TN)",A
I-525,AI525,CEP-33222,CEP33222,CELEBCOXIB,544686-20-6,544686206,Spectrum_000432,Spectrum000432,Spectrum-000432,"Spectrum 000432",1oq5,Spectrum2_001576,Spectrum2001576,Spectrum2-001576,"Spectrum2 00157
6",Spec,T0466,719627,SAM002589995,1503678,Prestw-1371,"NSC 719627",Celecoxib,CPD000550473,CELECOXIB}

> <pdid>
PD000893

> <targets>
{}

> <classes>
{"COX-2 inhibitor","cyclooxygenase2 inhibitor",antiarthritic}

> <pubchem_cids>
{2662}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 65 72  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1244   -3.0533    0.0000 C   0  0
    2.8460   -4.3683    0.0000 O   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 37 34  1  1
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 53  1  6
 54 28  1  0
 54 37  1  0
 54 55  1  0
 55 45  1  0
 55 51  1  6
 38 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
  8 60  1  0
 60  3  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 62 65  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33365

> <plate>
NCI_AODXI_1

> <well>
E04

> <supplier_cmpd_name>
Vincristine sulfate

> <ctcr_id>
1207

> <supplier_cmpd_id>
Vincristine sulfate

> <smiles>
CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{NR5A1,NR0B1,TUBB5,TUBA4A,MAPT,HIF1A,RORC,GAA,LMNA,TUBB2B,TUBA1A,SLCO1B3,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,HTT,SLCO1B1,ABCC1,ALDH1A1,KMT2A,MEN1,BLM,NPSR1,NF
O,PMP22,NS1,GMNN,MTOR}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Other cytosolic protein",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Nuclear receptor",Hydrolase,"Electrochemical transporter","Pri
mary active transporter","Nuclear hormone receptor subfamily 5","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","ATP-binding cassette
","Nuclear hormone receptor subfamily 5 group A","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion transporting polypept
ides","ABCC subfamily","Nuclear hormone receptor subfamily 5 group A member 1","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 group F member 3","Epigenet
ic regulator","Membrane receptor",Oxidoreductase,Reader,"Family A G protein-coupled receptor",Protease,Kinase,Bromodomain,"Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","Short
 peptide receptor (family A GPCR)","Cysteine protease CA clan","Atypical protein kinase group","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Atypical pr
otein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors",Tubulins,"3.2.1.- Glycosidases","SLC superfamily of solute carriers","ATP-binding cassette transporter family","5A. 
Fushi tarazu F1-like receptors","0B. DAX-like receptors","1F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","ABCC subfamily","G protein-coupled receptors","Ki
nases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Disease,Metabolism,"Post-translational protein modification","RNA Po
lymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Diseases of metabolism","Metabolism of lipids",SUMOylation,"Generic Transcription Pathway","M
itotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Diseases of carbohydrate metabolism","M Phase","Metabolism of steroids","Fatty 
acid metabolism","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline
 hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcription
al Regulation by MECP2","Arachidonic acid metabolism","SUMOylation of intracellular receptors","Centrosome maturation","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell 
Migration","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Recycling of bile acids and salts","Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centros
omes","Initiation of Nuclear Envelope (NE) Reformation","DNA Repair","Developmental Biology","Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",
"Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Et
hanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Transcriptional Regulation by TP53","HDR thr
ough Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Regulation of TP53 Activity","Homologous DNA Pair
ing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Re
gulation of TP53 Degradation"}

> <broad_targets>
{TUBA4A,TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{"Vincristine sulfate",2068-78-2,2068782,SR-05000001799,SR05000001799,HMS2093B22,Pharmakon1600-01505672,Pharmakon160001505672,NSC759174,CCG-213504,CCG213504,NSC-759174,SR-05000001799-1,SR050000017991,
SR-05000001799-2,SR050000017992,T1270,1505672,"VINCRISTINE SULFATE"}

> <pdid>
PD003310

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{9832825}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 36 39  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7433    0.0000 C   0  0
   -7.7980   -2.9910    0.0000 C   0  0
   -9.0993   -3.7387    0.0000 N   0  0
  -10.3984   -2.9888    0.0000 C   0  0
  -11.6975   -3.7388    0.0000 C   0  0
  -11.6975   -5.2388    0.0000 N   0  0
  -12.9965   -5.9887    0.0000 C   0  0
  -10.3985   -5.9888    0.0000 C   0  0
   -9.0994   -5.2388    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 Cl  0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 13 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29  7  1  0
 29 11  1  0
  8 30  1  0
 30 31  3  0
  5 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33366

> <plate>
NCI_AODXI_1

> <well>
G04

> <supplier_cmpd_name>
Bosutinib

> <ctcr_id>
570

> <supplier_cmpd_id>
Bosutinib

> <smiles>
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl

> <pd_targets>
{EPHA4,JAK2,MAP3K12,CDK14,SLK,SRC,FYN,ABL1,PAK1,CLK2,FLT3,ALK,MINK1,EGFR,MET,ROCK2,LRRK2,MAP3K19,MAP2K2,RIOK1,KIT,LCK,TAOK3,MYO3A,CIT,STK36,BMP2K,MAP4K4,TNK2,BMX,MAP2K1,BTK,FGR,PTK2B,STK4,ERBB4,STK32A
,RIOK3,WEE1,CDK7,DDR2,DDR1,PAK3,MAP2K3,TIE1,STK3,STK25,MAP3K2,SRPK3,ULK2,AXL,FES,IRAK4,SYK,MAP4K2,TEC,STK24,MERTK,NEK2,ERBB3,PAK2,RPS6KB1,MAP3K13,PKMYT1,CAMK1D,ABL2,LYN,PDGFRA,RIPK2,STK33,DCLK3,GRK7,H
IPK4,NIM1K,STK10,SIK1,YES1,HCK,TXK,NTRK3,TLK2,CHEK2,MAP2K5,DSTYK,PIP5K1A,CHEK1,MAP3K3,MST1R,CLK4,SRMS,STK35,MAP3K1,EIF2AK1,ANKK1,NEK11,HIPK1,WEE2,PLK1,MYO3B,BMPR2,MAP4K3,TNNI3K,EPHA6,MAPK7,TAOK2,PTK2,
LTK,DMPK,EPHA1,EPHA3,PRKCD,TYRO3,TLK1,IKBKE,RET,ERBB2,TEK,CLK3,CASK,PRKAA1,EPHB6,EPHB3,HIPK3,VRK2,STK39,NUAK1,TNIK,STK26,MAP3K4,EPHB2,EPHB4,JAK3,FRK,RPS6KA3,MAP4K5,PKNB,TSSK1B,TBK1,BLK,NTRK1,SIK3,TAOK
1,CAMK2G,CLK1,HIPK2,MAP3K7,CSNK1A1,ULK1,MYLK,NUAK2,GAK,PKN2,PRKD3,EPHA8,EPHA5,PKN1,CSK,EPHA2,EPHB1,CSF1R,PRKCE,ITK,CAMKK2,EIF2AK4,ULK3,MATK,TYK2,FER,NTRK2,AAK1,NLK,MAST1,SIK2,MAP2K7,GRK4,ROCK1,PHKG1,P
LK2,RPS6KA2,RPS6KA6,MAP4K1,PDGFRB,BCR,CSNK1E,MAP3K11,MAP2K6,MAP2K4,MAP3K20,HUNK,CDK16,PHKG2,MAP3K9,CSNK1A1L,ZAP70,CDK15,CAMK2A,IRAK1,PRKCQ,CSNK1D,NPM1,CDK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","AGC protein kinase group","Atypical 
protein kinase group","Other protein kinase group","CAMK protein kinase group","CK1 protein kinase group","Tyrosine protein kinase Eph family","Tyrosine protein kinase JakA family","CMGC protein kinas
e CDK family","STE protein kinase STE20 family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR family","TKL p
rotein kinase STKR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Met family","AGC protein kinase DMPK family","TKL protein kinase LRRK family","STE protein kinase STE11 family
","STE protein kinase STE7 family","Atypical protein kinase RIO family","Other protein kinase ULK family","Other protein kinase NAK family","Tyrosine protein kinase Ack family","Tyrosine protein kinas
e Tec family","Tyrosine protein kinase Fak family","AGC protein kinase YANK family","Other protein kinase WEE family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Tie family","CMGC pr
otein kinase SRPK family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Fer family","TKL protein kinase IRAK family","Tyrosine protein kinase Syk family","Other protein kinase NEK fami
ly","AGC protein kinase RSK family","TKL protein kinase MLK family","CAMK protein kinase CAMK1 family","TKL protein kinase RIPK family","CAMK protein kinase unique family","CAMK protein kinase DCAMK1 
family","AGC protein kinase GRK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Trk family","Other protein kinase TLK family","CAMK protein kinase RAD53 family","Other protein kinas
e NKF4 family","Other protein kinase PEK family","Other protein kinase PLK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Alk family","AGC protein kinase PKC family","Tyrosine prot
ein kinase Ret family","CAMK protein kinase TSSK family","Other protein kinase IKK family","CAMK protein kinase CAMK2 family","CK1 protein kinase CK1 family","CAMK protein kinase MLCK family","AGC pro
tein kinase PKN family","CAMK protein kinase PKD family","Tyrosine protein kinase Csk family","Other protein kinase CAMKK family","AGC protein kinase MAST family","CAMK protein kinase PHk family","Aty
pical protein kinase BCR family","CMGC protein kinase PFTAIRE","STE protein kinase SLK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKA subfamily","TKL protein kinase STKR Type 1 sub
family","STE protein kinase MSN subfamily","AGC protein kinase ROCK subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase TAO subfamily","STE protein kinase NinaC subfamily","AGC pro
tein kinase CRIK subfamily","STE protein kinase MST subfamily","Atypical protein kinase RIO3 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase YSK subfamily","STE protein kinase MEKK
2","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LZK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase
 NIM1 subfamily","CAMK protein kinase QIK subfamily","CAMK protein kinase CHK1 subfamily","Tyrosine protein kinase Srm","Other protein kinase HRI","Other protein kinase Nek11","Other protein kinase WE
E1","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase ERK5","AGC protein kinase GEK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein
 kinase AMPK subfamily","STE protein kinase FRAY subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase RSK subfamily","TKL protein kinase TAK1 subfamily","AGC protein kinase PKC eta subf
amily","Other protein kinase Meta subfamily","Other protein kinase GCN2 subfamily","CMGC protein kinase nmo subfamily","Other protein kinase PLK2","TKL protein kinase MLK subfamily","CMGC protein kina
se TAIRE subfamily","CK1 protein kinase CK1-a","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"AGC: Containing PKA",PKG,"PKC families",Atypical,"CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","CK1: Casein kinase 1","TK: Tyrosine kinase","TKL: Tyrosine kinase-like
","Cyclin-dependent kinase (CDK) family","STE20 family","CLK family","DMPK family","STE7 family","RIO family","Other protein kinases","YANK family","STE11 family","SRPK family","RSK family","CAMK1 fam
ily","CAMK-unique family","DCAMKL family","G protein-coupled receptor kinases (GRKs)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","Type I 
PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","CASK family","Vaccina related kinase (VRK) family",
"Testis specific kinase (TSSK) family","CAMK2 family","Casein kinase 1 (CK1) family","Myosin Light Chain Kinase (MLCK) family","Protein kinase N (PKN) family","Protein kinase D (PKD) family","MAST fam
ily","Phosphorylase kinase (PHK) family","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","TAIRE subfamily","SLK subfamily","
PAKA subfamily","MSN subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","STE20 subfamily","RIO1 subfamily","TAO subfamily","NinaC subfamily","Other DMPK family kinases","Unc-51-like ki
nase (ULK) family","Numb-associated kinase (NAK) family","MST subfamily","RIO3 subfamily","WEE family","CDK7 subfamily","YSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","KHS su
bfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","p70 subfamily","Receptor interacting protein kinase (RIPK) family","Opsin/rhodopsin kinases","HIPK subfamily","NIM1 subfamily","
QIK subfamily","Tousled-like kinase (TLK) family","CHK1 subfamily","Other-unique family","NKF4 family","PEK family","Polo-like kinase (PLK) family","Receptor serine/threonine kinase (RSTK) family","ER
K subfamily","GEK subfamily","Delta subfamily","IKK family","AMPK subfamily","FRAY subfamily","NuaK subfamily","RSK subfamily","Eta subfamily","CAMKK family","NAK family","nmo subfamily","GRK4 subfami
ly","HUNK subfamily","CDK1 subfamily","Type XIII RTKs: Ephrin receptor family","Janus kinase (JakA) family","LZK subfamily","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor fam
ily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Ack f
amily","Tec family","Fak family","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","F
er family","Syk family","Type VII RTKs: Neurotrophin receptor/Trk family","Other PEK family kinases","Type II receptor serine/threonine kinases","HH498 subfamily","Type XIV RTKs: RET","TAK1 subfamily"
,"Csk family","Meta subfamily","GCN2 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Signal Transduction",Disease,"Cellular responses to external stimuli","Metabolism of RNA",Metabolism,"Immune System","Neuronal System","Extracellular matrix orga
nization","Programmed Cell Death",Hemostasis,"Circadian Clock","Gene expression (Transcription)","DNA Repair","Muscle contraction",Autophagy,"Vesicle-mediated transport","Nervous system development",M
itotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","Cellular responses to stress","Signaling by GPCR","Signaling by Non-Receptor Tyrosine Kinases","rRNA processing","Diseases of sign
al transduction by growth factor receptors and second messengers","Signaling by Rho GTPases","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Hippo","Transmission across Chem
ical Synapses","Cell Cycle Checkpoints","Non-integrin membrane-ECM interactions","Innate Immune System",Apoptosis,"Cell surface interactions at the vascular wall","Intracellular signaling by second me
ssengers","MTOR signalling","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by TGFB family members","Cardiac conduction","MAPK family signaling cascades",Macroautophagy,"
Membrane Trafficking","Adaptive Immune System","Signaling by Hedgehog","Signaling by WNT","Metabolism of carbohydrates","Axon guidance","Mitotic G1 phase and G1/S transition","Signaling by NTRKs","HIV
 Infection","Leishmania infection","Signaling by Insulin receptor","Cellular Senescence","GPCR downstream signalling","Signaling by PTK6","rRNA processing in the nucleus and cytosol","Signaling by KIT
 in disease","RHO GTPase Effectors","Phospholipid metabolism","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","G2/M Checkpoints","Toll-like Receptor Casca
des","Signaling by VEGF","Apoptotic execution phase","Regulation of mitotic cell cycle","PIP3 activates AKT signaling","mTORC1-mediated signalling","Mitotic G2-G2/M phases","Signaling by PDGFR in dise
ase","Neutrophil degranulation","Fc epsilon receptor (FCERI) signaling","Generic Transcription Pathway","Homology Directed Repair","Signaling by MST1","Response of EIF2AK1 (HRI) to heme deficiency","S
ignaling by BMP","Ion homeostasis","DAG and IP3 signaling","MAPK1/MAPK3 signaling","M Phase","Signaling by WNT in cancer","Selective autophagy","trans-Golgi Network Vesicle Budding","Sphingolipid meta
bolism","Oncogenic MAPK signaling","Fcgamma receptor (FCGR) dependent phagocytosis","TCR signaling","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","Signaling by ERBB2","In
terferon Signaling","Signaling by SCF-KIT","Clathrin-mediated endocytosis","Beta-catenin independent WNT signaling","Glycogen metabolism","Signaling by FGFR in disease","EPH-Ephrin signaling","G1 Phas
e","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Parasite infection","Insulin receptor signalling cascade","Oxidative Stress Induced Senescence","G alpha (q) signalling events","Sema
phorin interactions","PTK6 promotes HIF1A stabilization","Major pathway of rRNA processing in the nucleolus and cytosol","Drug resistance of KIT mutants","RHO GTPases activate CIT","PI Metabolism","Le
ishmania parasite growth and survival","Interleukin-2 family signaling","Activation of NMDA receptors and postsynaptic events","G2/M DNA damage checkpoint","HIV Life Cycle","Toll Like Receptor 5 (TLR5
) Cascade","VEGFA-VEGFR2 Pathway","Toll Like Receptor 2 (TLR2) Cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Apoptotic cleavage of cellular proteins","APC/C-mediated degradation of cell
 cycle proteins","Negative regulation of the PI3K/AKT network","G2/M Transition","Signaling by ROBO receptors","Drug resistance of PDGFR mutants","G alpha (i) signalling events","FCERI mediated Ca+2 m
obilization","Signaling by NTRK3 (TRKC)","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","PTK6 Down-
Regulation","CaM pathway","Toll Like Receptor 4 (TLR4) Cascade","RET signaling","RAF/MAP kinase cascade","Mitotic Metaphase and Anaphase","PTEN Regulation","Transcriptional regulation by RUNX1","Signa
ling by AMER1 mutants",Mitophagy,"RHO GTPases activate PAKs","Golgi Associated Vesicle Biogenesis","RHO GTPases activate PKNs","Sphingolipid de novo biosynthesis","Signaling by RAS mutants","Transcrip
tional Regulation by VENTX","Role of phospholipids in phagocytosis","Generation of second messenger molecules","Downregulation of ERBB2 signaling","Interferon alpha/beta signaling","Cargo recognition 
for clathrin-mediated endocytosis","Ca2+ pathway","Glycogen breakdown (glycogenolysis)","Signaling by FGFR1 in disease","EPHA-mediated growth cone collapse","Cyclin D associated events in G1","Signall
ing to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","EPHB-mediated forward signaling","IRS-mediated signalling","Gastrin-CREB signalling pathway via 
PKC and MAPK","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","Synthesis of PIPs at the plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Interl
eukin-2 signaling","Post NMDA receptor activation events","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Late Phase of HIV Life Cycle","Ephrin signaling","MyD88 cascade initiated on
 plasma membrane","CRMPs in Sema3A signaling","Toll Like Receptor TLR6:TLR2 Cascade","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins",PI5P,"PP2A and IER3 Regulate PI3K/AK
T Signaling","Cyclin A/B1/B2 associated events during G2/M transition","Role of ABL in ROBO-SLIT signaling","Imatinib-resistant PDGFR mutants","Visual phototransduction","Activated NTRK3 signals throu
gh PI3K","Regulation of TP53 Activity","Signalling to ERK5","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Centrosome maturation","Calmodulin induced events","MyD88-independen
t TLR4 cascade","Assembly and cell surface presentation of NMDA receptors","Mitotic Anaphase","Interleukin-15 signaling","Regulation of PTEN stability and activity","RUNX1 regulates transcription of g
enes involved in BCR signaling","Truncations of AMER1 destabilize the destruction complex","Receptor Mediated Mitophagy","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated ge
nes KLK2 and KLK3","Signaling downstream of RAS mutants","Regulation of IFNA signaling","Activation of TRKA receptors","FGFR1 mutant receptor activation","Signalling to RAS","Nef and signal transducti
on","FCGR3A-mediated phagocytosis","PI3K Cascade","EGFR Transactivation by Gastrin","Sema4D mediated inhibition of cell attachment and migration","Sema4D induced cell migration and growth-cone collaps
e","Prolonged ERK activation events","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Long-term potentiation","Transcr
iption of the HIV genome","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","APC/C:Cdc20 mediated degradation of mitotic proteins","The phototransduction cascade","Regula
tion of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required for interphase microtubule organi
zation from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembly","Separation of Sister Chromatids","CREB1 phosphorylation through NMDA receptor-mediated activation
 of RAS signaling","Activation of AMPK downstream of NMDARs","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","Regulation of TP53 Activity through Acetylation","Signal
ing by cytosolic FGFR1 fusion mutants","p38MAPK events","Frs2-mediated activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation","activated TAK1 mediates p38 MAPK activation","APC:
Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","Regulation of TP53 Degrada
tion","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 mediated 
by TBK1/IKK epsilon","Initiation of Nuclear Envelope (NE) Reformation","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor","TRAF6-mediated induction of TAK1 complex with
in TLR4 complex","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","RSK activation","PI5P Regulates TP53 Acetylation","Tat-mediated elongation of the HIV-1 transcr
ipt","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{ABL1,BCR,CAMK1D,CAMK2G,CDK2,FRK,FYN,HCK,LYN,MAP2K1,MAP2K2,MAP3K2,MAP4K5,SRC,STK10,STK24,STK4,TNK2,TXK}

> <broad_moa>
{"Abl kinase inhibitor","Bcr-Abl kinase inhibitor","SRC inhibitor"}

> <synonyms>
{FT-0656231,FT0656231,S1014,Bosutinib,380843-75-4,380843754,SKI-606,SKI606,"Bosutinib (SKI-606)","Bosutinib (SKI606)","SKI 606",BOSULIF,UNII-5018V4AEZ0,UNII5018V4AEZ0,"BOSUTINIB ISOMER 1",CHEMBL288441
,CHEBI:39112,5018V4AEZ0,SKI-606),SKI606),MFCD07367846,SK-606,SK606,"Bosutinib (USAN)","Bosutinib (USAN:INN)",NCGC002,T0152,B1709,SY-Bosutinib,bosutinib,BOSUTINIB}

> <pdid>
PD004099

> <targets>
{Multi Kinase Inhibitors (Abl,Src),ABL,SRC,Autophagy,Bcr-Abl,Src}

> <classes>
{Bcr-Abl inhibitor,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5328940}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 34 35  0  0  0  0            999 V2000
    7.7854    3.0107    0.0000 C   0  0
    7.7912    1.5107    0.0000 C   0  0
    6.9269    1.0077    0.0000 C   0  0
    9.0933    0.7644    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4973    0.2591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   10.4003   -1.4841    0.0000 B   0  0
   11.6994   -0.7342    0.0000 O   0  0
   12.9984   -1.4841    0.0000 C   0  0
   14.2974   -0.7341    0.0000 O   0  0
   12.9985   -2.9841    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   12.9994   -4.4426    0.0000 C   0  0
   14.2994   -3.6927    0.0000 C   0  0
   15.5987   -4.4424    0.0000 O   0  0
   14.2996   -2.1927    0.0000 O   0  0
   10.4004   -2.9842    0.0000 O   0  0
   10.3993   -4.4430    0.0000 C   0  0
   10.3982   -5.9430    0.0000 O   0  0
    9.1006   -3.6924    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 21  1  0
 26 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33367

> <plate>
NCI_AODXI_1

> <well>
I04

> <supplier_cmpd_name>
Ixazomib citrate

> <ctcr_id>
7194

> <supplier_cmpd_id>
Ixazomib citrate

> <smiles>
CC(C)CC(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B2OC(=O)CC(CC(=O)O)(O2)C(=O)O

> <pd_targets>
{PSMB2,PSMB1,PSMB5,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD13,PSMD14,PSMD2,P
SMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Metallo protease","Threonine protease PBT clan","Metallo protease MP clan","Threonine protease T1A subfamily","Metallo protease M67 family","Metallo protease M67
A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{1201902-80-8,1201902808,MLN9708,MLN-9708,"MLN 9708",CHEMBL1813256,"1239908-20-3 (citrate)","1239908203 (citrate)","ixazomib citrate 1,3,2-dioxaborinane","ixazomib citrate 1,3,2dioxaborinane",133876-9
2-3,133876923,"Ixazomib Citrate (MLN9708)",cc-436,cc436,C20H23BCl2N2O9,SCHEMBL4415508,"MLN9708 (Ixazomib citrate))",DTXSID10152721,Ixazom,758254,S2181,"Ixazomib citrate"}

> <pdid>
PD010838

> <targets>
{Proteasome}

> <classes>
{}

> <pubchem_cids>
{49867936}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 38 41  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -7.7891   -1.4644    0.0000 S   0  0
   -7.7990   -2.9644    0.0000 O   0  0
   -9.0929   -2.2060    0.0000 O   0  0
   -9.0841   -0.7058    0.0000 C   0  0
  -10.3883   -1.4467    0.0000 C   0  0
   -9.0741    0.7942    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  7 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 24 38  2  0
 38 19  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33368

> <plate>
NCI_AODXI_1

> <well>
K04

> <supplier_cmpd_name>
Ceritinib

> <ctcr_id>
4827

> <supplier_cmpd_id>
Ceritinib

> <smiles>
CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3

> <pd_targets>
{JAK2,MKNK2,INSR,ALK,JAK3,SYK,KIT,MET,ROS1,KCNH2,FLT3,ZAP70,ROCK2,TSSK1B,FGFR3,JAK1,BTK,FGFR4,EGFR,LYN,IGF1R,ABL1,FGFR2,CDK4,RET,PDGFRA,CDK2,REP,LCK,ETV6,NTRK2,FGR,ABCB1,EML4,NTRK1,SRC,KDR}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Transcription factor",Transporter,Kinase,"Voltage-gated ion channel",Transferase,"Primary active transporter","Protein Kinase","Potassium channels","ATP-binding cassette","TK pr
otein kinase group","CAMK protein kinase group","TKL protein kinase group","Voltage-gated potassium channel","AGC protein kinase group","CMGC protein kinase group","ABCB subfamily","Tyrosine protein k
inase JakA family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase InsR family","TKL protein kinase STKR family","Tyrosine protein kinase Syk family","Tyrosine protein kinase PDGFR famil
y","Tyrosine protein kinase Met family","Tyrosine protein kinase Sev family","AGC protein kinase DMPK family","CAMK protein kinase TSSK family","Tyrosine protein kinase FGFR family","Tyrosine protein 
kinase Tec family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Ret family","CMGC protein kinase CDK family"
,"Tyrosine protein kinase Trk family","Tyrosine protein kinase VEGFR family","CAMK protein kinase MNK subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase ROCK subfamily","CMGC pr
otein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transpor
ter family","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral
 protein targets","ABCB subfamily","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) family","Voltage-gated potassium channels","DMPK family","Testis specific kinase (TSSK) family","Cycli
n-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Non-receptor tyrosine kinases (nRTKs)","MKN subfamily","Receptor tyrosine kinases (RTKs)","Rho kinase","CDK4 subfamily","CDK1 subfamily",
"Janus kinase (JakA) family","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Syk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family
","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVII RTKs: ROS receptors","Type V RTKs: FGF (fibroblast growth factor) receptor family","Tec family","Type I RTKs: ErbB (epidermal
 growth factor) receptor family","Src family","Abl family","Type XIV RTKs: RET","Type VII RTKs: Neurotrophin receptor/Trk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fami
ly"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System",Disease,"Developmental Biology","Muscle contraction","Gene expression (Transcription)",Metabolism,Mitotic,"Intracellular signaling by second messeng
ers","Cytokine Signaling in Immune system","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Nervous system development","Cardiac conduction","Si
gnaling by Receptor Tyrosine Kinases","Adaptive Immune System","Signaling by GPCR","RNA Polymerase II Transcription","Abacavir transport and metabolism","Mitotic G1 phase and G1/S transition","PIP3 ac
tivates AKT signaling","Signaling by Interleukins","Leishmania infection","Signaling by KIT in disease","Axon guidance","Phase 3 - rapid repolarisation","Signaling by Insulin receptor","TCR signaling"
,"Signaling by FGFR in disease","Interferon Signaling","Signaling by FGFR","GPCR downstream signalling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by PDGFR in disea
se","Generic Transcription Pathway","SARS-CoV Infections","HIV Infection","FLT3 signaling in disease","Signaling by NTRKs","Abacavir transmembrane transport","Signaling by VEGF","G1 Phase","Negative r
egulation of the PI3K/AKT network","Interleukin-2 family signaling","Leishmania parasite growth and survival","Drug resistance of KIT mutants","Semaphorin interactions","Insulin receptor signalling ca
scade","Generation of second messenger molecules","Signaling by FGFR3 in disease","Antiviral mechanism by IFN-stimulated genes","Parasite infection","Signaling by FGFR4","G alpha (q) signalling events
","IGF1R signaling cascade","Signaling by FGFR2 in disease","RET signaling","Drug resistance of PDGFR mutants","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Host Interactions of HIV fac
tors","Signaling by FLT3 fusion proteins","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Cyclin D associated events in G1",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin-15 signali
ng","Anti-inflammatory response favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants","Sema4D in semaphorin signaling","IRS-mediated signalling","Signaling by FGFR3 point mutants 
in cancer","ISG15 antiviral mechanism","Leishmania phagocytosis","Downstream signaling of activated FGFR4","Gastrin-CREB signalling pathway via PKC and MAPK","IRS-related events triggered by IGF1R","F
GFR2 mutant receptor activation","Imatinib-resistant PDGFR mutants","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","The role of Nef in HIV-1 replication and disease pa
thogenesis","Activation of TRKA receptors","Signalling to ERKs","VEGFR2 mediated cell proliferation","FCGR3A-mediated IL10 synthesis","Sema4D mediated inhibition of cell attachment and migration","PI3
K Cascade","Sema4D induced cell migration and growth-cone collapse","FGFR3 mutant receptor activation","FCGR3A-mediated phagocytosis","FRS-mediated FGFR4 signaling","EGFR Transactivation by Gastrin","
Activated point mutants of FGFR2","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-2 genome","Nef-mediates down modulation of cell surface receptors by recruiting them to c
lathrin adapters","NGF-independant TRKA activation","Prolonged ERK activation events","Signalling to RAS","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","Nef Mediated
 CD4 Down-regulation","ARMS-mediated activation","p38MAPK events"}

> <broad_targets>
{ALK,FLT3,IGF1R,INSR,TSSK1B}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{ceritinib,LDK378,1032900-25-6,1032900256,ZYKADIA,LDK-378,NVP-LDK378-NX,NVPLDK378NX,"LDK 378","Ceritinib (LDK378)",UNII-K418KG2GET,UNIIK418KG2GET,"Ceritinib free base",Ceritinib(LDK378),K418KG2GET,CHE
MBL2403108,CHEBI:78432,"1032900-25-6 (free base)","1032900256 (free base)",C28H36ClN5O3S,"Ceritinib (USAN:INN)",c,T1791,776422,S7083,Ceritinib}

> <pdid>
PD004094

> <targets>
{ALK}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{57379345}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33369

> <plate>
NCI_AODXI_1

> <well>
M04

> <supplier_cmpd_name>
Dacomitinib

> <ctcr_id>
7526

> <supplier_cmpd_id>
Dacomitinib

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4

> <pd_targets>
{EGFR,ERBB2,LCK,ERBB4,SRC,ERBB3,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Src family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Neuronal System","Immune System","Signaling by GPCR","Nervous system development","Infectious disease","Transmission across Chemical Synapses","
Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","GPCR downstream signalling","Axon guidance","HIV Infection","Neurotransmitter receptors and postsynaptic signal transmiss
ion","Signaling by NTRKs","Signaling by Interleukins","G alpha (q) signalling events","Semaphorin interactions","Host Interactions of HIV factors","Activation of NMDA receptors and postsynaptic events
","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pat
hogenesis","Post NMDA receptor activation events","Signalling to ERKs","Interleukin-15 signaling","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Nef-mediat
es down modulation of cell surface receptors by recruiting them to clathrin adapters","Long-term potentiation","Signalling to RAS","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{PF299,Q-4059,Q4059,J-500784,J500784,Q17130597,"PF-299804 (Dacomitinib PF-00299804)","PF299804 (Dacomitinib PF00299804)",Dacomitinib,1110813-31-4,1110813314,PF299804,"Dacomitinib (PF299804, PF299)",PF
-00299804,PF00299804,Vizimpro,UNII-2XJX250C20,UNII2XJX250C20,"Dacomitinib (PF299804)",pf00299804,2XJX250C20,"PF 002998",T2483,S2727,"Dacomitinib (PF299804,PF-00299804)"}

> <pdid>
PD010693

> <targets>
{EGFR,Apoptosis}

> <classes>
{Apoptosis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11511120}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 37 42  0  0  1  0            999 V2000
   15.5920   -3.0392    0.0000 F   0  0
   14.2902   -3.7842    0.0000 C   0  0
   14.2845   -5.2842    0.0000 C   0  0
   12.9826   -6.0293    0.0000 C   0  0
   11.6864   -5.2743    0.0000 C   0  0
   11.6921   -3.7744    0.0000 C   0  0
   12.9940   -3.0293    0.0000 C   0  0
   10.3838   -6.0198    0.0000 C   0  0  2  0  0  0
   10.3786   -7.5198    0.0000 C   0  0
   10.3890   -4.5198    0.0000 N   0  0
    9.0864   -5.2653    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 N   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.4884   -5.2570    0.0000 N   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0145   -4.6748    0.0000 C   0  0
   -4.2107   -6.1619    0.0000 N   0  0
   -5.5291   -6.8773    0.0000 C   0  0
   -2.8569   -6.8080    0.0000 N   0  0
   -1.8241   -5.7201    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 27  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33370

> <plate>
NCI_AODXI_1

> <well>
O04

> <supplier_cmpd_name>
Avapritinib

> <ctcr_id>
12431

> <supplier_cmpd_id>
Avapritinib

> <smiles>
Fc1ccc(cc1)[C@](C)(N)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cn(C)nc6

> <pd_targets>
{KIT,PDGFRA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by KIT in disease","Signaling by PDGFR in disease","Drug resistance of KIT mutants","Drug resista
nce of PDGFR mutants","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants"}

> <broad_targets>
{}

> <broad_moa>
{"KIT inhibitor"}

> <synonyms>
{Avapritinib,BLU-285,BLU285,1703793-34-3,1703793343,UNII-513P80B4YJ,UNII513P80B4YJ,513P80B4YJ,"Avapritinib (BLU-285)","Avapritinib (BLU285)",Ayvakit,Ayvakyt,MFCD31544325,"Avapritinib (INN)","Ayvakit (
TN)","Avapritinib (USAN/INN)","BLU-285 (Avapritinib)","BLU285 (Avapritinib)",CHEMBL4204794,SCHEMBL16652297,GTPL10368,T5109}

> <pdid>
PD076303

> <targets>
{"PDGFR? D842V",PDGFR¦Á,"c-Kit (D816V)"}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{118023034}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 40 43  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33371

> <plate>
NCI_AODXI_1

> <well>
A05

> <supplier_cmpd_name>
Epirubicin hydrochloride

> <ctcr_id>
3694

> <supplier_cmpd_id>
Epirubicin hydrochloride

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{HSP90AA1,HSP90AB1,HIF1A,MAPT,RORC,MAPK1,POLB,SKA,FTL,KEAP1,NFE2L2,S100A4,THRB,STX1,ALDH1A1,FFP,NS1,ALD,GLF,KMT2A,MEN1,RECQL,KDM4E,STAT6,APAF1,BLM,USP2,TGR,NPSR1,CYP3A4,TIM23,BRCA1,POL,"REVERSE TRANSC
RIPTASE",HINDIIIR,NR5A1,TOP1,TOP2A,TOP2B,RAD51,HTR1B,HTR4,CISD1,LANA1,TERT,RNASE1,ALOX15,CASP9,CASP1,MMP2,ABCB1,PAX8,DHCR7,EBP,ABCC1,CHRM1,ERBB2,LCK,EPAS1,SLCO1B3,AURKA,FYN,ABCC4,NS3,HTT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Kinase,Oxidoreductase,Transferase,Isomerase,Re
ader,Eraser,Protease,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase
",Bromodomain,"Lysine demethylase","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","M
etallo protease","ATP-binding cassette","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","
Jumonji domain-containing","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 5 group A","Monoamine receptor","Cystein
e protease CD clan","Metallo protease MAM clan","ABCB subfamily","ABCC subfamily","TK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Other protein kinase group",
"Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C19 
family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 5 group A member 1","Serotonin receptor","Cysteine protease C14 family","Metallo protease M10A subfamily","Ace
tylcholine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Other protein kinase AUR family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Serine prot
ease","Serine protease PA clan","Serine protease S29 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Transcription factors","Peptidases and proteinases","G protein
-coupled receptors","Cytochrome P450","Heat shock proteins","DNA topoisomerases","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","SLC superfamily of solute carrie
rs","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","STAT transcription factors","CA: Cysteine (C) 
Peptidases","Neuropeptide S receptor","CYP3 family","5A. Fushi tarazu F1-like receptors","5-Hydroxytryptamine receptors",Lipoxygenases,"CD: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","ABCB 
subfamily","ABCC subfamily","Acetylcholine receptors (muscarinic)","Receptor kinases","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","C19: U
biquitin-specific protease","C14: Caspase","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Other protein kinases","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Immune System","DNA Repair","Vesicle-mediated transport","Metabolism of proteins",Metabolism,"Programmed 
Cell Death",Disease,"Cell Cycle","Signal Transduction",Autophagy,"Developmental Biology",Hemostasis,"Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Innate Immune System","Base Excision Repair","Membrane Trafficking","Post-translational protein modification","Biological oxidations",Apoptosis,"DNA Double-Strand Break Repair","Infectious disea
se","Metabolism of lipids",Mitotic,"Signaling by GPCR","Chromosome Maintenance","Chaperone Mediated Autophagy","Nervous system development","Abacavir transport and metabolism","Platelet activation","s
ignaling and aggregation","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Resolution of 
Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding",SUMOylation,"Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis","
Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Telo
mere Maintenance","Axon guidance","Abacavir transmembrane transport","Fatty acid metabolism","HIV Infection","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Resolution o
f AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","STING mediated induction of hos
t immune responses","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","G2/M Transition","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","Extension of Telomeres","Biosynthesis of DPA-derived SPMs","EPH-Ephrin sign
aling","Arachidonic acid metabolism","Semaphorin interactions","Host Interactions of HIV factors","Bile acid and bile salt metabolism","Platelet degranulation","Post NMDA receptor activation events","
RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","STAT6-mediat
ed induction of chemokines","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Centrosome maturation","SUMOylation of DNA replication proteins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding
 receptors","Telomere Extension By Telomerase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","EPH-ephrin mediated repulsion of cells","Synthesis of Leukotrienes (LT)
 and Eoxins (EX)","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Recycling of bile acids and salts","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Formation of apoptosome","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","T
P53 Regulates Transcription of Caspase Activators and Caspases","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Regul
ation of the apoptosome activity","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regul
ation","ERK/MAPK targets","ERKs are inactivated","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX1","Regulation of MECP2 expression and activity","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{CHD1,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"ADM hydrochloride",25316-40-9,25316409,"Hydroxydaunorubicin hydrochloride","Epirubicin HCl","FI 6804","4-epi-Adriamycin hydrochloride","4'epiAdriamycin hydrochloride",56390-09-1,56390091,MLS00270210
7,"DOX HCl",NSC123127,"Doxorubicin, Hydrochloride",14-Hydroxydaunorubicin,14Hydroxydaunorubicin,"Doxorubicin hydrochloride_AOD",T0125,T1020,123127,NSC256942,"NSC 123127","Epirubicin hydrochloride","Do
xorubicin hydrochloride"}

> <pdid>
PD000383

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{32874,5458238,68441416}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 29 32  0  0  0  0            999 V2000
    7.5955   -3.5619    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    7.1272   -2.1368    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    9.0651   -3.8660    0.0000 N   0  0
   10.0641   -2.7460    0.0000 C   0  0
   11.5338   -3.0502    0.0000 C   0  0
   12.5339   -1.9322    0.0000 C   0  0
   14.0021   -2.2392    0.0000 N   0  0
   14.4704   -3.6642    0.0000 C   0  0
   13.4704   -4.7823    0.0000 C   0  0
   12.0021   -4.4753    0.0000 C   0  0
   15.9394   -3.9714    0.0000 C   0  0
   16.9401   -2.8540    0.0000 F   0  0
   16.4072   -5.3966    0.0000 F   0  0
   17.4075   -4.2791    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17  8  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33372

> <plate>
NCI_AODXI_1

> <well>
B05

> <supplier_cmpd_name>
Pexidartinib

> <ctcr_id>
11948

> <supplier_cmpd_id>
Pexidartinib

> <smiles>
c1(ccc(cn1)Cc1c2c(ncc(c2)Cl)[nH]c1)NCc1cnc(cc1)C(F)(F)F

> <pd_targets>
{KDR,CSF1R,KIT,FLT3,NTRK3,LCK,FLT1,CDK19,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Trk family"
,"Tyrosine protein kinase Src family","CMGC protein kinase CDK family","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Recepto
r tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK8 subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rece
ptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Src family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,Metabolism,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor
 receptors and second messengers","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Signaling by VEGF","Generic Transcription Pathway","Signaling by KIT in di
sease","Signaling by Insulin receptor","Signaling by NTRKs","HIV Infection","Regulation of lipid metabolism by PPARalpha","PIP3 activates AKT signaling","VEGFA-VEGFR2 Pathway","Transcriptional Regulat
ion by VENTX","Drug resistance of KIT mutants","Insulin receptor signalling cascade","Signaling by NTRK3 (TRKC)","Host Interactions of HIV factors","VEGF ligand-receptor interactions","PPARA activates
 gene expression","Negative regulation of the PI3K/AKT network","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","IRS-mediated signalling","Activated NTRK3 signals through PI3K",
"The role of Nef in HIV-1 replication and disease pathogenesis","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","PI3K Cascade","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{CSF1R,FLT3,KIT}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{NSC800843,s7818,Pexidartinib,1029044-16-3,1029044163,"Pexidartinib (PLX3397)",PLX3397,PLX-3397,Turalio,UNII-6783M2LV5X,UNII6783M2LV5X,CML-261,CML261,CHEMBL3813873,6783M2LV5X,"1029044-16-3 (free base)
","1029044163 (free base)","Pexidartinib (INN)",pexidartinibum,"Pexidartinib (USAN)",Pexidartinib(PLX,T2115}

> <pdid>
PD012397

> <targets>
{CSF-1R,c-Kit,Kit,FLT3}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25151352}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 22 23  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1985   -0.0016    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1985   -0.0017    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17  6  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  3  0
M  END
> <name>
NCI_AOD_11

> <id>
33373

> <plate>
NCI_AODXI_1

> <well>
C05

> <supplier_cmpd_name>
Anastrozole

> <ctcr_id>
4554

> <supplier_cmpd_id>
Anastrozole

> <smiles>
CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N

> <pd_targets>
{CYP19A1,UGT1A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Transferase,"Cytochrome P450 family 19","Cytochrome P450 family 19A","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Diseases of metabolism","Phase I - Functionalization of compounds","Metabolic disorders of biological oxidation enzymes","Cytochrome P450 - arranged by sub
strate type","Defective UGT1A4 causes hyperbilirubinemia","Endogenous sterols"}

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

> <synonyms>
{anastrozole,120511-73-1,120511731,Arimidex,anastrazole,Anastrozol,ZD1033,ZD-1033,"ICI D1033",UNII-2Z07MYW1AZ,UNII2Z07MYW1AZ,ICI-D1033,ICID1033,2Z07MYW1AZ,CHEMBL1399,CHEBI:2704,"Anastrozole, 98",NSC71
9344,NCGC00164619-01,NCGC0016461901,Asiolex,DSSTox_CID_2607,DSSToxCID2607,DSSTox-CID-2607,"DSSTox CID 2607",DSSTox_RID_76656,DSSToxRID76656,DSSTox-RID-76656,"DSSTox RID 76656",DSSTox_GSID_226,DSSToxGS
ID226,DSSTox-GSID-226,"DSSTox GSID 226",T0393,719344,SAM001246525,Prestw-1222,"NSC 719344",Anastrozole,CPD000466301}

> <pdid>
PD003143

> <targets>
{}

> <classes>
{"Aromatase Inhibitor"}

> <pubchem_cids>
{2187}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 31 34  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 O   0  0
   -9.0947    5.2471    0.0000 C   0  0
   -7.7943    5.9948    0.0000 F   0  0
   -9.0918    6.7471    0.0000 F   0  0
  -10.3922    5.9997    0.0000 Cl  0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  2  0
 31 21  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33374

> <plate>
NCI_AODXI_1

> <well>
D05

> <supplier_cmpd_name>
Asciminib

> <ctcr_id>
12591

> <supplier_cmpd_id>
Asciminib

> <smiles>
O[C@@H]1CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1

> <pd_targets>
{ABL1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TK protein kinase group","Voltage-gated potassium channel","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-gated potassium channels","Non-receptor tyrosine kin
ases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Muscle contraction","Infectious disease","Cardiac conduction","Leishmania infection","Phase 3 - rapid repolarisation","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocyt
osis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{asciminib,ABL-001,ABL001,1492952-76-7,1492952767,"Asciminib free base",ABL001-NX,ABL001NX,UNII-L1F3R18W77,UNIIL1F3R18W77,L1F3R18W77,NVP-ABL001,NVPABL001,"1492952-76-7 (free base)","1492952767 (free b
ase)","Asciminib (USAN)","Asciminib (ABL001)","Asciminib (USAN/INN)",GTPL8962,CHEMBL4208229,SCHEMBL15388306,TQP0925,T5177,Asciminib}

> <pdid>
PD047351

> <targets>
{Abl1,Bcr-Abl}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72165228}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 35 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4914   -0.7554    0.0000 C   0  0
   -5.1893   -1.5017    0.0000 C   0  0
   -3.8879   -2.2475    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  0
  -15.5902    6.0086    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34  6  1  0
 34 35  2  0
 35  2  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33375

> <plate>
NCI_AODXI_1

> <well>
E05

> <supplier_cmpd_name>
Pralatrexate

> <ctcr_id>
1418

> <supplier_cmpd_id>
Pralatrexate

> <smiles>
Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1

> <pd_targets>
{DHFR,FOLR1,SLC19A1,SLC46A1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Oxidoreductase,"Electrochemical transporter",Transferase,"SLC superfamily of solute carriers","SLC19 family of vitamin transporters","SLC46 family of folate tra
nsporters"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","2.1.1.- Methyltransferases","SLC19 family of vitamin transporters","SLC46 family of folate transporters"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins",Metabolism,Mitotic,"Post-translational protein modification","Metabolism of vitamins and cofactors","Mitotic G1 phase and G1/S transition","Asparagine N-linked g
lycosylation","Metabolism of water-soluble vitamins and cofactors","G1/S Transition","Transport to the Golgi and subsequent modification","Metabolism of folate and pterines","G1/S-Specific Transcripti
on","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{Pralatrexate,146464-95-1,146464951,Folotyn,10-Propargyl-10-deazaaminopterin,10Propargyl10deazaaminopterin,Pralatrexate(Folotyn),"HSDB 7786",PDX,CHEBI:71223,"146464-95-1 (racemic)","146464951 (racemic
)",NCGC00242596-01,NCGC0024259601,"N-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoyl)-L-glutamic acid","N(4(1(2,4diaminopteridin6yl)pent4yn2yl)benzoyl)Lglutamic acid","Folotyn (",T6120,754230,"
NSC 754230",pralatrexate}

> <pdid>
PD004103

> <targets>
{Antifolate,Apoptosis}

> <classes>
{Anti-metabolite,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{148121}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 45 49  0  0  1  0            999 V2000
    8.9060   -2.8271    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0081  -12.0011    0.0000 N   0  0
    1.3060  -12.7532    0.0000 C   0  0
    1.3036  -14.2532    0.0000 C   0  0
    0.0034  -15.0012    0.0000 C   0  0
   -1.2944  -14.2491    0.0000 C   0  0
   -1.2921  -12.7491    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0  1  0  0  0
   -1.6934    7.9974    0.0000 O   0  0
   -1.4104    5.3957    0.0000 C   0  0
   -2.8925    5.1650    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
    6.4060   -2.8271    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
 13 14  1  0
 14  5  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 19 35  1  0
 35 36  2  0
 36  4  1  0
 36 16  1  0
 11 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 10  1  0
M  CHG  2   1  -1  45   1
M  END
> <name>
NCI_AOD_11

> <id>
33376

> <plate>
NCI_AODXI_1

> <well>
G05

> <supplier_cmpd_name>
Irinotecan hydrochloride

> <ctcr_id>
6671

> <supplier_cmpd_id>
Irinotecan hydrochloride

> <smiles>
[Cl-].CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4.[H+]

> <pd_targets>
{RMLC,NCOA1,NCOA3,HPGD,ALDH1A1,GLA,LMNA,KDM4E,HSD17B10,GAA,ACHE,MMP1,CYP3A4,PAX8,ADRA2C,SLC47A1,SLC22A3,SLC47A2,SLC22A1,CHRM4,SLC22A2,TOP1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Isomerase,Writer,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450","Family A G pr
otein-coupled receptor","Electrochemical transporter","Histone acetyltransferase","Lysine demethylase","Cysteine protease","Metallo protease","Cytochrome P450 family 3","Small molecule receptor (famil
y A GPCR)","SLC superfamily of solute carriers","SRC family","Jumonji domain-containing","Cysteine protease CA clan","Metallo protease MAM clan","Cytochrome P450 family 3A","Monoamine receptor","SLC47
 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Metallo protease M10A subfamily","Cytochrome P450 3A4","A
drenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Acetylcholine turnover","Peptidases and proteinases","Cytochrome P450","G protein-coupled re
ceptors","SLC superfamily of solute carriers","DNA topoisomerases","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",
"CYP3 family",Adrenoceptors,"SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Acetylcholine receptors (muscarinic)","M10: Matrix met
allopeptidase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations",Mitotic,"Metabolism of ami
no acids and derivatives","Diseases of metabolism","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Metabolis
m of steroids","Regulation of lipid metabolism by PPARalpha","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Sphingolipid metabolism","M Phase",
"Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Phospholipid metabolism","Signaling by Interleukins","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds",SUMOylation,"Bile acid and bile salt metabolism","PPARA activates gene expression","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Glycosphingolipid metabolism","
Mitotic Metaphase and Anaphase","Glycogen storage diseases","Glycerophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion
/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen storage disease type II (G
AA)","Synthesis of PC","Biosynthesis of maresins","Amine ligand-binding receptors","Organic cation transport","SUMOylation of DNA replication proteins","Synthesis of bile acids and bile salts via 27-h
ydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP1,TOP1MT}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"Irinotecan hydrochloride",100286-90-6,100286906,"Irinotecan Hcl",Topotecin,Campto,Camptosar,"CPT 11",CPT-11,CPT11,"Camptothecin 11 hydrochloride","Irinotecan (hydrochloride)","Camptothecin 11",UNII-
06X131E4OE,UNII06X131E4OE,"U 101440E",CHEBI:5971,Camptothec,616348,NSC616348,"NSC 616348"}

> <pdid>
PD009733

> <targets>
{}

> <classes>
{"Topoisomerase I Inhibitors"}

> <pubchem_cids>
{74990,67108483}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 13 10  0  0  0  0            999 V2000
   10.1000   -1.1221    0.0000 N   0  0
    7.6000   -1.1221    0.0000 N   0  0
    5.1000   -1.1221    0.0000 Pt  0  2
    1.2999   -3.3035    0.0000 O   0  5
    1.3000   -1.8035    0.0000 C   0  0
    2.5993   -1.0540    0.0000 O   0  0
    0.0000   -1.0607    0.0000 C   0  0
    1.0607    0.0000    0.0000 C   0  0
    0.0000    1.0607    0.0000 C   0  0
   -1.0607    0.0000    0.0000 C   0  0
   -1.3001   -1.8040    0.0000 C   0  0
   -2.5989   -1.0535    0.0000 O   0  5
   -1.3012   -3.3040    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  3   3   2   4  -1  12  -1
M  END
> <name>
NCI_AOD_11

> <id>
33377

> <plate>
NCI_AODXI_1

> <well>
I05

> <supplier_cmpd_name>
Carboplatin

> <ctcr_id>
1428

> <supplier_cmpd_id>
Carboplatin

> <smiles>
N.N.[Pt++].[O-]C(=O)C1(CCC1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Paraplatin,UNII-BG3F62OND5,UNIIBG3F62OND5,BG3F62OND5,"cis-Diammine(1,1-cyclobutanedicarboxylato) platinum","cisDiammine(1,1cyclobutanedicarboxylato) platinum","platinum, diammine (1,1-cyclobutane-dic
arboxylato(2-)-0,0')-,(SP-4-2)","platinum, diammine (1,1cyclobutanedicarboxylato(2)0,0'),(SP42)","cis-Diamine(1,1-cyclobutanedicarboxylato)platinum(II)","cisDiamine(1,1cyclobutanedicarboxylato)platinu
m(II)",AMY33401,s1215,CCG-2683,CCG2683,T1058,S1215,1502106,Carboplatin,carboplatin,CARBOPLATIN}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{antineoplastic,convulsant,"DNA Damage"}

> <pubchem_cids>
{10339178}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 11 13  0  0  0  0            999 V2000
   -3.3392   -0.4276    0.0000 S   0  0
   -2.0404   -1.1781    0.0000 P   0  0
   -0.7500   -0.4330    0.0000 N   0  0
    0.7500   -0.4330    0.0000 C   0  0
    0.0000    0.8660    0.0000 C   0  0
   -2.0414   -2.6789    0.0000 N   0  0
   -1.2921   -3.8869    0.0000 C   0  0
   -2.7921   -3.8859    0.0000 C   0  0
   -2.0402    0.3227    0.0000 N   0  0
   -1.2900    1.5301    0.0000 C   0  0
   -2.7900    1.5303    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33378

> <plate>
NCI_AODXI_1

> <well>
K05

> <supplier_cmpd_name>
Thiotepa

> <ctcr_id>
2806

> <supplier_cmpd_id>
Thiotepa

> <smiles>
S=[P](N1CC1)(N2CC2)N3CC3

> <pd_targets>
{HBB,HPGD,LMNA,CYP3A4,CYP2B6,CYP2B1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2B","Cytochrome P450 3A4"
,"Cytochrome P450 2B6","Cytochrome P450 2B1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cell Cycle","Innate Immune System","Metabolism of lipids",Mitotic,"Biological oxidations","Neutrophil degranulation","Biosynthesis of specialized proresolving mediators (S
PMs)","M Phase","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Biosynthesis of D-series 
resolvins","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refo
rmation"}

> <broad_targets>
{CYP2B6,CYP3A4}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{thiotepa,THIO-TEPA,THIOTEPA,52-24-4,52244,Triethylenethiophosphoramide,Thiophosphamide,Thioplex,Tiofosfamid,Tiofosyl,Thiofozil,Tespamin,Girostan,Oncotepa,Tespamine,Tiofozil,Stepa,Oncotiotepa,Thiotef,
Tifosyl,Oncothio-tepa,Oncothiotepa,TESPA,Tio-tef,Tiotef,Thio-Tep,ThioTep,Tri(aziridin-1-y,Tri(aziridin1y,T1250,6396,1503324,"NSC 6396",Thiotepa}

> <pdid>
PD000999

> <targets>
{Antibiotic,Bacterial,DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5453}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 17 16  0  0  0  0            999 V2000
    6.3933   -1.1297    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33379

> <plate>
NCI_AODXI_1

> <well>
M05

> <supplier_cmpd_name>
Procarbazine hydrochloride

> <ctcr_id>
6590

> <supplier_cmpd_id>
Procarbazine hydrochloride

> <smiles>
Cl.CNNCc1ccc(cc1)C(=O)NC(C)C

> <pd_targets>
{ALDH1A1,ALOX15,CYP1A2,CYP2C19,LMNA,MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 1A1","Cy
tochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Ethano
l oxidation","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Mitotic Anaphase","Biosynthes
is of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{RESTW111,"Procarbazine hydrochloride",366-70-1,366701,"PROCARBAZINE HCl",Matulane,Nathulane,Natunalar,"MIH hydrochloride","PCB hydrochloride","Procarbazine (Hydrochloride)","Ibenzmethyzine hydrochlor
ide",Natulan,NSC-77213,NSC77213,UNII-XH0NPH5ZX8,UNIIXH0NPH5ZX8,NCI-C01810,NCIC01810,N-isoprop,Nisoprop,T1488,77213,S1995,SAM001246564,Prestw-1112,"NSC 77213","Procarbazine HCl",CPD000469151}

> <pdid>
PD001685

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{9703,441273,74764326}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 62 66  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.5957   -1.5000    0.0000 C   0  0
   10.2966   -0.7500    0.0000 C   0  0
   10.2966    0.7500    0.0000 C   0  0
    8.9976    1.5000    0.0000 C   0  0
    7.6985    0.7500    0.0000 C   0  0
    7.6985   -0.7500    0.0000 C   0  0
    8.9976   -1.5000    0.0000 C   0  0
    6.3988    1.5004    0.0000 S   0  0
    5.1000    0.7500    0.0000 O   0  0
    6.3978    3.0004    0.0000 O   0  0
    5.0994    2.2498    0.0000 O   0  0
   38.9032    2.6332    0.0000 C   0  0
   38.2885    1.2649    0.0000 S   0  0
   39.1665    0.0487    0.0000 O   0  0
   39.7808    1.4169    0.0000 O   0  0
   36.7953    1.1135    0.0000 C   0  0
   35.9168    2.3304    0.0000 C   0  0
   34.4237    2.1789    0.0000 N   0  0
   33.5452    3.3958    0.0000 C   0  0
   32.0546    3.2447    0.0000 C   0  0
   31.0526    4.3610    0.0000 O   0  0
   29.7002    3.7421    0.0000 C   0  0
   29.8358    2.2610    0.0000 C   0  0
   31.3025    1.9468    0.0000 C   0  0
   28.4006    4.4925    0.0000 C   0  0
   28.4005    5.9925    0.0000 C   0  0
   27.1015    6.7425    0.0000 C   0  0
   25.8025    5.9924    0.0000 C   0  0
   24.5034    6.7424    0.0000 N   0  0
   23.2044    5.9924    0.0000 C   0  0
   23.2044    4.4924    0.0000 N   0  0
   24.5034    3.7424    0.0000 C   0  0
   24.5004    2.2416    0.0000 N   0  0
   23.1995    1.4930    0.0000 C   0  0
   23.1943   -0.0070    0.0000 C   0  0
   21.8927   -0.7525    0.0000 C   0  0
   20.5962    0.0020    0.0000 C   0  0
   19.2954   -0.7466    0.0000 O   0  0
   19.2924   -2.2474    0.0000 C   0  0
   17.9916   -2.9960    0.0000 C   0  0
   17.9863   -4.4961    0.0000 C   0  0
   16.6847   -5.2416    0.0000 C   0  0
   15.3883   -4.4871    0.0000 C   0  0
   15.3934   -2.9872    0.0000 C   0  0
   14.0970   -2.2327    0.0000 F   0  0
   16.6950   -2.2416    0.0000 C   0  0
   20.6014    1.5020    0.0000 C   0  0
   19.3050    2.2565    0.0000 Cl  0  0
   21.9030    2.2475    0.0000 C   0  0
   25.8025    4.4924    0.0000 C   0  0
   27.1015    3.7424    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 51  1  0
 48 58  1  0
 58 59  1  0
 58 60  2  0
 60 45  1  0
 43 61  1  0
 61 39  1  0
 61 62  2  0
 62 36  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33380

> <plate>
NCI_AODXI_1

> <well>
O05

> <supplier_cmpd_name>
Lapatinib

> <ctcr_id>
2541

> <supplier_cmpd_id>
Lapatinib

> <smiles>
Cc1ccc(cc1)[S](O)(=O)=O.Cc2ccc(cc2)[S](O)(=O)=O.C[S](=O)(=O)CCNCc3oc(cc3)c4ccc5ncnc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c5c4

> <pd_targets>
{AURKB,RET,ERBB2,EGFR,ABL1,ABCB11,PDGFRB,ERBB3,KCNH2,CYP3A5,CDK2,INSR,PIK3C2B,TUBA1A,SLK,KMT2A,MEN1,PI4KB,MAP2K5,STK10,MAP2K7,RIPK2,CYP3A4,PIK3C2G,ERBB4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Structural protein","Epigenetic regulator",Kinase,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450",Transferase,Reader,"Protein Kinase","ATP
-binding cassette","Potassium channels","Cytochrome P450 family 3",Bromodomain,"Other protein kinase group","TK protein kinase group","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P45
0 family 3A","CMGC protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR fami
ly","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Cytochrome P450 3A5","CMGC protein kinase CDK family","Tyrosine protein kinase InsR family","STE protein kinase STE20 f
amily","STE protein kinase STE7 family","TKL protein kinase RIPK family","Cytochrome P450 3A4","CMGC protein kinase CDC2 subfamily","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x
.x)",Tubulins,"Receptor kinases","ABCB subfamily","Potassium channels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","Steri
le 11","Sterile 20 kinases","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Cyclin-dependent kinase (CDK) family","Phosphatidylinositol-4-phosphate 3-kinase family","
STE20 family","1-phosphatidylinositol 4-kinase family","STE7 family","TKL: Tyrosine kinase-like","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)"
,"CDK1 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type III RTKs: PD
GFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology","Signal Transduction",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Immune System","Neuronal System",Mitotic,"Nervous system developm
ent","Signaling by GPCR","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Cardiac conduction","Biological oxidations","RNA Polymerase II Transcription","Sign
aling by Receptor Tyrosine Kinases","Innate Immune System","Transmission across Chemical Synapses","M Phase","Axon guidance","GPCR downstream signalling","Leishmania infection","Metabolism of steroids
","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Signali
ng by NTRKs","Neutrophil degranulation","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Mit
otic Metaphase and Anaphase","RET signaling","Semaphorin interactions","G alpha (q) signalling events","Parasite infection","Bile acid and bile salt metabolism","Negative regulation of the PI3K/AKT ne
twork","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Biosynth
esis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phag
ocytosis","Synthesis of bile acids and bile salts",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome mat
uration","Synthesis of PIPs at the Golgi membrane","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Separation of Si
ster Chromatids","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Biosynthesis of maresin-like 
SPMs","Long-term potentiation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","activated
 TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"Lapatinib Ditosylate",388082-77-7,388082777,Tykerb,Tyverb,"Lapatinib (GW-572016) Ditosylate","Lapatinib (GW572016) Ditosylate","Lapatinib (ditosylate)",388082-78-8,388082788,UNII-4WK72K94MC,UNII4WK7
2K94MC,4WK72K94MC,"388082-77-7 (ditosylate)","388082777 (ditosylate)","Lapatinib Ditosylate (Tykerb, Tyverb, GW-572016)","Lapatinib Ditosylate (Tykerb, Tyverb, GW572016)",Tyker,T6235,T0078L,S1028,"Lap
atinib ditosylate monohydrate",lapatinib}

> <pdid>
PD003505

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9941095}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 19 21  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.8897   -3.2954    0.0000 O   0  0
    4.6946   -5.8864    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19  2  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33381

> <plate>
NCI_AODXI_1

> <well>
A06

> <supplier_cmpd_name>
Thalidomide

> <ctcr_id>
857

> <supplier_cmpd_id>
Thalidomide

> <smiles>
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1

> <pd_targets>
{CRBN,PTGS1,PTGS2,ALDH1A1,CUL4A,DDB1,RBX1,TNF,NFKB1,FGFR2,ORM1,ORM2,TSHR,TDP1,CYP1A2,AMPC}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Secreted protein","Other cytosolic protein","Membrane receptor",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Protein Kinase"
,"Peptide receptor (family A GPCR)","Cytochrome P450 family 1","TK protein kinase group","Glycohormone receptor","Cytochrome P450 family 1A","Tyrosine protein kinase FGFR family","Cytochrome P450 1A1"
}

> <pathway_chembl>
{Enzymes,Receptors,"E3 ubiquitin ligase components","Eicosanoid turnover","Catalytic receptors","G protein-coupled receptors","Cytochrome P450",Cyclooxygenase,"Receptor kinases","Glycoprotein hormone 
receptors","CYP1 family","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","DNA Repair","Infectious disease","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Diseases of signal transduction by growth fa
ctor receptors and second messengers","DNA Double-Strand Break Repair","SARS-CoV Infections","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionaliz
ation of compounds","Signaling by Interleukins","Signaling by FGFR in disease","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Potential therapeutics for SARS","Arachidonic acid metabolism"
,"Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Interleukin-10 signaling","Interleukin-1 family signaling","Signaling by FGFR2 in disease","Leishmania parasite growth and survival","Cytochrom
e P450 - arranged by substrate type","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","FGFR2 mutant receptor activation","Anti-inflammat
ory response favouring Leishmania parasite infection",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activated point mutants of FGFR2","ADORA2B mediated anti-inflammatory cytokines producti
on","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor production inhibitor"}

> <synonyms>
{thalidomide,50-35-1,50351,Thalomid,"2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione","2(2,6dioxopiperidin3yl)isoindoline1,3dione",Sedoval,(+/-)-THALIDOMIDE,(+/)THALIDOMIDE,Corronarobetin,Psycholiqui
d,Psychotablets,Theophilcholine,Algosediv,Asmadion,Bonbrain,Calmorex,Contergan,Distaval,Ectiluran,Enterosediv,T0213,66847,S1193,SAM002564245,1503607,Prestw-192,"NSC 66847",Thalidomide,CPD000058524,THA
LIDOMIDE}

> <pdid>
PD000977

> <targets>
{Apoptosis,Autophagy,Ligand for E3 Ligase}

> <classes>
{hypnotic,immunomodulatory agent,Apoptosis,Autophagy,PROTAC}

> <pubchem_cids>
{5426}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9652   -6.0432    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.2769   -0.7892    0.0000 N   0  0
  -14.2770    0.7108    0.0000 C   0  0
  -12.9780    1.4608    0.0000 C   0  0
  -11.6789    0.7109    0.0000 C   0  0
  -11.6789   -0.7891    0.0000 N   0  0
  -10.3792    1.4613    0.0000 C   0  0
  -10.3768    2.9613    0.0000 C   0  0
   -9.0766    3.7093    0.0000 C   0  0
   -7.7787    2.9573    0.0000 C   0  0
   -7.7811    1.4573    0.0000 N   0  0
   -9.0813    0.7093    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 23 37  2  0
 37 18  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33382

> <plate>
NCI_AODXI_1

> <well>
C06

> <supplier_cmpd_name>
Imatinib

> <ctcr_id>
1820

> <supplier_cmpd_id>
Imatinib

> <smiles>
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3

> <pd_targets>
{S,MAPK10,FYN,CLK1,CLK4,MAPK8,PDGFRA,DDR1,BRAF,ABL1,BCR,PDGFRB,FGR,GAK,LCK,MELK,KIT,SYK,CA7,NQO2,CDK19,KARS1,KDR,LMNA,FRK,TYK2,CA12,CA2,PLK2,PLK4,CA13,CA15,IRAK1,EPHA8,CYP3A4,ABL2,MAPK9,SRC,ABCB11,STK
17A,RAF1,DDR2,TNNI3K,MAP3K20,LYN,CSF1R,EGFR,MAPK14,CA9,CA4,CA5B,PIP4K2C,BLK,CA3,CA14,ALB,ABCB1,CA6,CA1,FLT3,CA5A,HIPK4,MAPK11,MAPK12,MAPK13,REP,RORC,TAOK1,RAD52,HRH2,SLC47A2,SLC22A3,ABCG2,SLC6A4,TBXAS
1,SLC47A1,SLC22A2,HTR2A,RET,NTRK1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,"Secreted protein","Transcription factor","Membrane receptor",Kinase,Protease,Lyase,Oxidoreductase,"Cytochrome P450","Primary active transporter",Transferas
e,"Nuclear receptor","Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 5","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group
","Atypical protein kinase group","Cysteine protease CA clan","Other protein kinase group","CAMK protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","Nuclear hormone receptor subfamily 
1 group F","STE protein kinase group","Monoamine receptor","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCG subfamily","SLC06 
neurotransmitter transporter family","Cytochrome P450 family 5A","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase DDR family","TKL protein kinase RAF family","Atypical protein kinase BCR family","Cysteine protease C1A family","Tyrosine protein kinase Abl family","Other protein kin
ase NAK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase CDK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","O
ther protein kinase PLK family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Cytochrome P450 3A4","CAMK protein kinase DAPK family","TKL protein kinase MLK family","Tyrosine 
protein kinase EGFR family","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 1 group F member 3","STE protein kinase STE20 family","Histamine receptor","Cytochrome P450 5A1","Sero
tonin receptor","Tyrosine protein kinase Trk family","CMGC protein kinase JNK subfamily","Tyrosine protein kinase SrcA","CAMK protein kinase MELK subfamily","CMGC protein kinase CDK8 subfamily","Other
 protein kinase PLK2","TKL protein kinase HH498 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase TAO subfamily
"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,Transporters,"Anti-infective targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Carbonic anhydrases","Cytochrome P450","ATP-binding cassette transporter 
family","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CAMK:
 Calcium/calmodulin-dependent protein kinases","CYP3 family","ABCB subfamily","Lipid modifying kinases","1F. Retinoic acid-related orphans","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 
kinases","Histamine receptors","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCG subfamily","SLC6 neurotransmitter transporter 
family",CYP5,"CYP7 and CYP8 families","5-Hydroxytryptamine receptors",Atypical,"Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","CLK family","TKL: T
yrosine kinase-like","Other protein kinases","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-ph
osphate 4-kinase family)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Organic cation transporters (OCT)","Monoamine transporter subfamily","BCR famil
y","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","RAF family","Numb-associated kinase (NAK) family","MELK subfamily","CDK8 subfamily","Polo-like kinase (PL
K) family","Interleukin-1 receptor-associated kinase (IRAK) family","Mixed Lineage Kinase (MLK) family","p38 subfamily","HIPK subfamily","TAO subfamily","Src family","Type III RTKs: PDGFR",CSFR,Kit,"F
LT3 receptor family","Type XVI RTKs: DDR (collagen receptor) family","Abl family","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Janus kinase (JakA) family","T
ype XIII RTKs: Ephrin receptor family","HH498 subfamily","MLK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{Disease,"Immune System","Extracellular matrix organization","Signal Transduction","Vesicle-mediated transport",Metabolism,"Metabolism of proteins","Cell Cycle","Transport of small molecules","Develop
mental Biology","Gene expression (Transcription)","Cellular responses to external stimuli","DNA Repair","Neuronal System","Infectious disease","Innate Immune System","Diseases of signal transduction b
y growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Membrane Trafficking","Intracellular signaling by second messengers"
,"Reversible hydration of carbon dioxide","Biological oxidations","Metabolism of lipids",Translation,Mitotic,"Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Nervous system dev
elopment","MAPK family signaling cascades","RNA Polymerase II Transcription","Signaling by GPCR","Cellular responses to stress","Abacavir transport and metabolism","DNA Double-Strand Break Repair","SL
C-mediated transmembrane transport","Transmission across Chemical Synapses","SARS-CoV Infections","Toll-like Receptor Cascades","HIV Infection","Signaling by PDGFR in disease","Signaling by NTRKs","Le
ishmania infection","trans-Golgi Network Vesicle Budding","Signaling by KIT in disease","PIP3 activates AKT signaling","Phase I - Functionalization of compounds","Regulation of lipid metabolism by PPA
Ralpha","tRNA Aminoacylation","Signaling by VEGF","M Phase","Interferon Signaling","Erythrocytes take up carbon dioxide and release oxygen","Mitotic G2-G2/M phases","Axon guidance","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Metabolism of steroids","MAPK1/MAPK3 signaling","Generic Transcription Pathway","GPCR downstream signalling","Cellular response to hypoxia","Abacavir transmem
brane transport","Signaling by Interleukins","Signaling by Insulin receptor","Homology Directed Repair","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter c
learance","GPCR ligand binding","Signaling by FGFR in disease","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Drug resistance of PDGFR mutants","Signa
ling by NTRK1 (TRKA)","Parasite infection","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network
","PPARA activates gene expression","Cytosolic tRNA aminoacylation","VEGFA-VEGFR2 Pathway","Mitotic Metaphase and Anaphase","PTEN Regulation","Interferon alpha/beta signaling","G2/M Transition","EPH-E
phrin signaling","Biosynthesis of DHA-derived SPMs","Signaling by ROBO receptors","Bile acid and bile salt metabolism","RAF/MAP kinase cascade","Transcriptional Regulation by VENTX","G alpha (q) signa
lling events","Regulation of gene expression by Hypoxia-inducible Factor","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Insulin receptor
 signalling cascade","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion transport","Serotonin clearanc
e from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Signaling by FGFR1 in disease","Translation of structural proteins","MyD88 cascade ini
tiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Imatinib-resistant PDGFR mutants","Signalling to ERKs","Leishmania phagocytosis","Anti-inflammatory response
 favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGFR2 mediated cell proliferation","Mitotic Anaphase","Regulation of PTEN
 stability and activity","Regulation of IFNA signaling","Centrosome maturation","EPHA-mediated growth cone collapse","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Synthesis of bile 
acids and bile salts","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","RUNX1 regulates transcription of genes involved in BCR sig
naling","Recycling of bile acids and salts","Interleukin-12 signaling","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell Migration",
"HDR through Single Strand Annealing (SSA)","Organic cation transport",Eicosanoids,"Amine ligand-binding receptors","FGFR1 mutant receptor activation","Maturation of spike protein","MAP kinase activat
ion","Nef and signal transduction","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surface receptors by recruiti
ng them to clathrin adapters","Nuclear Envelope (NE) Reassembly","CD163 mediating an anti-inflammatory response","Loss of proteins required for interphase microtubule organization from the centrosome"
,"Biosynthesis of maresin-like SPMs","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Negative feedback regulation of MAPK pathway","EGFR Transactivation by 
Gastrin","Regulation of TP53 Activity through Acetylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Replication of the SARS-CoV-1 genome","S
eparation of Sister Chromatids","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Signaling by cytosolic FGFR1 fusion mutants","MAPK targets/ Nuclear events mediated by 
MAP kinases","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK ac
tivation","p38MAPK events","PI5P Regulates TP53 Acetylation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,CSF1R,DDR1,KIT,NTRK1,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{Imatinib,152459-95-5,152459955,STI571,Glivec,"Imatinib (STI571)",sti-571,sti571,"Imatinib free base","Cgp 57148","STI 571",UNII-BKJ8M8G5HI,UNIIBKJ8M8G5HI,"Imatinib Methansulfonate",CGP-57148,CGP57148
,"152459-95-5 (free base)","152459955 (free base)",BKJ8M8G5HI,CHEMBL941,CHEBI:45783,NSC743414,"Imatinib (INN:BAN",T6230,743414,S2475,Prestw-1290,"NSC 743414",imatinib,Imatinib(STI571),IMATINIB,"Imatin
ib mesylate"}

> <pdid>
PD001319

> <targets>
{c-Kit,KIT,ABL,VEGFR-PDGFR,PDGFR}

> <classes>
{"Tyrosine kinase inhibitor"}

> <pubchem_cids>
{5291}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 14 14  0  0  0  0            999 V2000
   -1.3359   -5.2323    0.0000 Cl  0  0
   -0.0372   -4.4818    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
    1.2626   -2.2300    0.0000 N   0  0
    2.5609   -2.9829    0.0000 C   0  0
    2.5589   -4.4838    0.0000 C   0  0
    3.8565   -5.2363    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 P   0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33383

> <plate>
NCI_AODXI_1

> <well>
E06

> <supplier_cmpd_name>
Cyclophosphamide

> <ctcr_id>
2155

> <supplier_cmpd_id>
Cyclophosphamide

> <smiles>
ClCCN(CCCl)[P]1(=O)NCCCO1

> <pd_targets>
{NPSR1,ALOX15,KDM4E}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreductase,Eraser,"Peptide receptor (family A GPCR)","Lysine demethylase","Short peptide receptor (family A
 GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Neuropeptide S receptor",Lipoxygenases,"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Biosynthes
is of DPA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DP
An-3-derived protectins and resolvins"}

> <broad_targets>
{CYP2A6,CYP2B6,CYP2C18,CYP2C19,CYP2C8,CYP2C9,CYP2D6,CYP3A4,CYP3A5,CYP3A7}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{cyclophosphamide,50-18-0,50180,Cyclophosphamid,Cytoxan,Cyclophosphane,Neosar,Cytophosphan,Procytox,Clafen,Endoxan,Cyclophosphan,Cyclostin,Sendoxan,Cyclophosphamidum,Cytophosphane,Claphene,Endoxana,En
doxanal,Genoxal,Endoxan-Asta,EndoxanAsta,"Endoxan R",Zyklophos,T0707,26271,NSC26271,Prestw-1481,"NSC 26271
NSC 26271","Cyclophosphamide monohydrate",Cyclophosphamide}

> <pdid>
PD002782

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{2907}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 73 76  0  0  0  0            999 V2000
  -10.7377    1.1027    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    6.2500   -5.8600    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    3.4300    0.8000    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    0.8000    1.1200    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -8.4778    1.8763    0.0000 O   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    1.5337    5.1698    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    3.5827    8.5707    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    6.6527    6.0529    0.0000 O   0  0
    6.9056    4.5744    0.0000 C   0  0
    6.1416    9.0153    0.0000 O   0  0
    5.8843   10.4939    0.0000 C   0  0
    4.4758   11.0097    0.0000 O   0  0
    7.0356   11.4568    0.0000 C   0  0
    8.1867   12.4185    0.0000 C   0  0
    6.7783   12.9354    0.0000 C   0  0
    7.9290   13.8977    0.0000 O   0  0
    8.4448   10.9407    0.0000 C   0  0
    9.5964   11.9019    0.0000 O   0  0
    3.8662    2.2352    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    4.0182   -3.2790    0.0000 O   0  0
    3.1659   -2.0447    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41  2  1  0
 41 42  1  0
 42  5  1  0
 41 43  1  0
 27 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 53 54  1  0
 50 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 58 62  1  0
 62 63  1  0
 23 64  1  0
 21 65  1  0
 20 66  1  0
 19 67  1  0
 67 68  1  0
 16 69  1  0
 14 70  1  0
  8 71  1  0
  7 72  1  0
 72 73  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33384

> <plate>
NCI_AODXI_1

> <well>
G06

> <supplier_cmpd_name>
Temsirolimus

> <ctcr_id>
4859

> <supplier_cmpd_id>
Temsirolimus

> <smiles>
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC

> <pd_targets>
{MTOR,ABCC2,ABCC3,ABCC4,ABCB11,FKBP1A}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Primary active transporter",Isomerase,"Protein Kinase","ATP-binding cassette","Atypical protein kinase group","ABCC subfamily","ABCB subfamily","Atypical protein kinase PIK
K family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Peptidyl-prolyl cis/trans isomerases",Atypical,"ABCC subfamily","ABCB subfamily","Phosphatidyl inositol 3' kinas
e-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,Hemostasis,"RNA Polymerase II Transcription","Disorders of transmembrane transporters","Metabolism of lipids","Platelet activation","signaling and
 aggregation","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","ABC transporter disorders","Metabolism of steroids","Response to eleva
ted platelet cytosolic Ca2+","Signaling by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Defective ABCC2 causes DJS","Bile acid and bile salt metabolism","Platelet degranu
lation","Loss of Function of TGFBR1 in Cancer","Regulation of TP53 Activity","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","TGFBR1 LBD Mutants in Cancer","Regulation of 
TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{Temsirolimus,162635-04-3,162635043,"162635 04 3",LSM-4295,LSM4295,"LSM 4295",FT-0674847,FT0674847,"FT 0674847",Q27165485,TEMSIROLIMUS}

> <pdid>
PD003551

> <targets>
{mTOR}

> <classes>
{}

> <pubchem_cids>
{148191}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 22 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.1988   -1.5013    0.0000 C   0  0
   -6.4994   -0.7540    0.0000 C   0  0
   -7.7969   -1.5066    0.0000 C   0  0
   -7.7938   -3.0066    0.0000 C   0  0
   -6.4933   -3.7540    0.0000 C   0  0
   -5.1958   -3.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33385

> <plate>
NCI_AODXI_1

> <well>
I06

> <supplier_cmpd_name>
Belinostat

> <ctcr_id>
7095

> <supplier_cmpd_id>
Belinostat

> <smiles>
ONC(=O)/C=C/c1cccc(c1)[S](=O)(=O)Nc2ccccc2

> <pd_targets>
{HDAC6,HDAC8,HDAC9,HDAC1,HDAC4,HDAC3,HDAC11,HDAC2,HDAC7,BRD4,HDAC5,HDAC10}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class IIb","HDAC class I","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Devel
opmental Biology","Infectious disease","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","SARS-CoV Infections","Transcriptional regula
tion by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Potential therapeutics 
for SARS","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RU
NX2 regulates osteoblast differentiation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NC
oR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{SW219445-1,SW2194451,EC-000.2286,EC000.2286,Belinostat,414864-00-9,414864009,PXD101,"Belinostat (PXD101)",866323-14-0,866323140,PXD-101,Beleodaq,(E)-N-hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamid
e,(E)Nhydroxy3(3(Nphenylsulfamoyl)phenyl)acrylamide,NSC726630,N-HYDROXY-3-(3-PHENYLSULFAMOYLPHENYL)ACRYLAMIDE,NHYDROXY3(3PHENYLSULFAMOYLPHENYL)ACRYLAMIDE,"PXD 101",UNII-F4H96P17NZ,UNIIF4H96P17NZ,N-HYD
,NHYD,T1852,758774,S1085,belinostat}

> <pdid>
PD003512

> <targets>
{HDAC,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6918638}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 32 36  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8036   -3.1167    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -7.7890   -1.5185    0.0000 N   0  0
   -9.0920   -0.7751    0.0000 C   0  0
  -10.3872   -1.5316    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 N   0  0
   -9.0768   -3.7750    0.0000 C   0  0
   -7.7816   -3.0185    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1742   -4.0242    0.0000 C   0  0
   -2.6753   -5.4380    0.0000 C   0  0
   -1.4855   -6.3515    0.0000 C   0  0
   -0.2491   -5.5022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 11 25  1  0
 25 26  2  0
 26  8  1  0
 26 27  1  0
 27  6  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33386

> <plate>
NCI_AODXI_1

> <well>
K06

> <supplier_cmpd_name>
Ribociclib

> <ctcr_id>
7904

> <supplier_cmpd_id>
Ribociclib

> <smiles>
CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5

> <pd_targets>
{CCNA2,CDK2,CDK4,CDK6,CCNT1,CDK9,CCND3,CCND1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK4 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","G1 Phase","Transcriptional Regulation 
by TP53","Cyclin D associated events in G1","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Ribociclib,1211441-98-3,1211441983,LEE011,LEE-011,"Ribociclib (LEE011)",Kisqali,"LEE 011",UNII-TK8ERE8P56,UNIITK8ERE8P56,TK8ERE8P56,LEE011A,"Ribociclib Free Base","1211441-98-3 (free base)","12114419
83 (free base)",1328934-40-2,1328934402,Ribociclib(LEE011),"Ribociclib (USAN:INN)",Ribociclib-(d6),Ribociclib(d6),Tube013,T6199,778909,S7440}

> <pdid>
PD010313

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{44631912}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 30 34  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    8.9127   -0.4902    0.0000 N   0  0
    8.3026    0.8801    0.0000 C   0  0
    6.8108    0.7233    0.0000 N   0  0
    6.4994   -0.7432    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 12  8  2  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33387

> <plate>
NCI_AODXI_1

> <well>
M06

> <supplier_cmpd_name>
Duvelisib

> <ctcr_id>
2672

> <supplier_cmpd_id>
Duvelisib

> <smiles>
CC(Nc1ncnc2nc[nH]c12)C3=Cc4cccc(Cl)c4C(=O)N3c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{"PI145 (INK1197",IPI-145;INK1197,IPI145;INK1197,8-chloro-2-phenyl-3-((1S)-1-(7H-purin-6-ylamino)ethyl)isoquinolin-1-one,8chloro2phenyl3((1S)1(7Hpurin6ylamino)ethyl)isoquinolin1one,"Duvelisib R enanti
omer","Duvelisib, INK-1197","Duvelisib, INK1197",SCHEMBL153544,CHEMBL3969872,SCHEMBL19457406,SCHEMBL20580106,HMS3652L16,HMS3748K21,1261590-48-0,1261590480,AKOS0,T1988,S7028,Duvelisib,"IPI-145 (INK1197
)"}

> <pdid>
PD056013

> <targets>
{PI3K}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{58008990}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 31 35  0  0  0  0            999 V2000
   14.6162   -4.2584    0.0000 C   0  0
   13.1478   -4.5647    0.0000 N   0  0
   12.1471   -3.4462    0.0000 C   0  0
   12.6155   -2.0212    0.0000 O   0  0
   10.6779   -3.7527    0.0000 C   0  0
   10.2119   -5.1785    0.0000 C   0  0
    8.7441   -5.4878    0.0000 C   0  0
    7.7422   -4.3714    0.0000 C   0  0
    8.2083   -2.9456    0.0000 C   0  0
    9.6761   -2.6362    0.0000 C   0  0
   10.1421   -1.2105    0.0000 F   0  0
    6.2733   -4.6785    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 N   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8050   -3.8675    0.0000 N   0  0
    5.2733   -3.5605    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 18 30  1  0
 30 15  1  0
 30 31  1  0
 31 12  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33388

> <plate>
NCI_AODXI_1

> <well>
O06

> <supplier_cmpd_name>
Capmatinib

> <ctcr_id>
1678

> <supplier_cmpd_id>
Capmatinib

> <smiles>
CNC(=O)c1ccc(cc1F)c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"c-Met inhibitor"}

> <synonyms>
{capmatinib,1029712-80-8,1029712808,INCB28060,INC-280,INC280,UNII-TY34L4F9OZ,UNIITY34L4F9OZ,INCB-28060,"Capmatinib (INCB28060)",INC28060,NVP-INC280-NX,NVPINC280NX,NVP-INC280,NVPINC280,TY34L4F9OZ,"INCB
 28060","1029712-80-8 (free base)","1029712808 (free base)",C23H17FN6O,Tabrecta,"benzamide hcl","Capmatinib (USAN)",Capmat,T4260,T1963,S2788,"Capmatinib 2HCl",Capmatinib}

> <pdid>
PD012871

> <targets>
{c-Met,Apoptosis,c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25145656}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   11.6978   -0.7689    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   12.9957   -1.5207    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33389

> <plate>
NCI_AODXI_1

> <well>
A07

> <supplier_cmpd_name>
Tretinoin

> <ctcr_id>
4718

> <supplier_cmpd_id>
Tretinoin

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{Isotretinoin,"13-cis-Retinoic acid","13cisRetinoic acid",4759-48-2,4759482,Accutane,Roaccutane,"Neovitamin A acid","13-cis-Vitamin A acid","13cisVitamin A acid","13-cis retinoic acid","13cis retinoic
 acid",Claravis,Amnesteem,Isotrex,Teriosal,Sotret,ISOTRETINON,isotretinoino,Isotretinoine,Isotretinoinum,Roaccutan,1,T1611,T1051,SAM002548955,1502013,Prestw-256,Tretinoin,CPD000471891}

> <pdid>
PD001430

> <targets>
{}

> <classes>
{antineoplastic,antiacne}

> <pubchem_cids>
{5282379}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 23 26  0  0  0  0            999 V2000
    6.0921   -5.7983    0.0000 N   0  0
    6.7064   -4.4299    0.0000 C   0  0
    7.3211   -3.0607    0.0000 C   0  0
    6.4434   -1.8433    0.0000 C   0  0
    7.0565   -0.4733    0.0000 C   0  0
    6.3038    0.8093    0.0000 C   0  0
    7.3128    1.9192    0.0000 C   0  0
    8.6802    1.3025    0.0000 C   0  0
    8.5162   -0.1885    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 19  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33390

> <plate>
NCI_AODXI_1

> <well>
B07

> <supplier_cmpd_name>
Ruxolitinib

> <ctcr_id>
7112

> <supplier_cmpd_id>
Ruxolitinib

> <smiles>
N#CCC(C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34

> <pd_targets>
{IKBKE,ABL1,JAK2,RET,MAP4K4,LCK,GRK5,GSK3A,AURKB,JAK3,DYRK1B,FGFR1,CSNK1A1,CDK8,NTRK2,ALK,PRKAA1,DYRK1A,TAOK1,DAPK3,CLK2,LTK,PTK2,ROCK1,FYN,LRRK2,TNK2,PAK4,GSK3B,PRKACA,CAMK1D,CAMK2A,NTRK3,AURKA,PRKD3
,CLK4,MAP3K2,IKBKB,GRK7,CAMK2G,KIT,DCLK2,RPS6KA6,MKNK2,JAK1,PRKCE,VRK2,PLK4,PAK5,MAP3K19,TYK2,BMPR1B,CDK7,NEK7,MAP2K4,TTK,BRAF,ROCK2,BMPR2,STK26,RIPK4,RIOK1,BMP2K,MAP4K2,HDAC6,PI4KB,MAP2K1,CASK,CAMK2D
,SBK1,DCLK3,ANKK1,NTRK1,ULK3,CSNK2A1,PKNB,GAK,SRPK3,ULK2,MAST1,TAOK2,MARK2,TAOK3,RIOK3,PLK3,EPHB6,DCLK1,OXSR1,MAPK8,GRK1,CAMK1,STK17B,DMPK,CAMK2B,ERN1,CSNK2A2,NEK3,HIPK1,RIOK2,PAK6,AURKC,MAP3K15,RPS6K
A2,IRAK1,MAP2K3,ULK1,PLK1,EPHA3,NR1H2,HIPK3,MAP3K1,PHKG1,STK25,DAPK2,AAK1,CAMK1G,HIPK2,NUAK2,SIK3,PHKG2,MAP3K3,GRK4,PRKG2,PLK2,STK39,TBK1,MELK,MAP2K2,RPS6KA1,SRPK1,DYRK2,STK17A,RPS6KA5,DAPK1,STK16,RPS
6KA4,MYLK,MAP3K7,SBK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","STE protein kinase group","AGC protein kinase group","CMGC protein kinase group","CK1 protein kinase group","TKL
 protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Ret family","STE protein kinase STE20 family","Ty
rosine protein kinase Src family","AGC protein kinase GRK family","CMGC protein kinase GSK family","Other protein kinase AUR family","CMGC protein kinase DYRK family","Tyrosine protein kinase FGFR fam
ily","CK1 protein kinase CK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Trk family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK
 family","CMGC protein kinase CLK family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fak family","AGC protein kinase DMPK family","TKL protein kinase LRRK family","Tyrosine protein 
kinase Ack family","AGC protein kinase PKA family","CAMK protein kinase CAMK2 family","CAMK protein kinase PKD family","STE protein kinase MSN subfamily","AGC protein kinase GRK subfamily","CMGC prote
in kinase Dyrk1 subfamily","CMGC protein kinase CDK8 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase TAO subfamily","AGC protein kinase R
OCK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKB subfamily","Epigenetic regulator","Unclassified protein","Transcription factor",Eraser,Transferase,"Nuclear receptor","Histone de
acetylase","Nuclear hormone receptor subfamily 1","Atypical protein kinase group","HDAC class IIb","Nuclear hormone receptor subfamily 1 group H","STE protein kinase STE11 family","Other protein kinas
e IKK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase DCAMK1 family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","AGC protein kinase PKC family","Other pro
tein kinase PLK family","Other protein kinase NEK family","STE protein kinase STE7 family","Other protein kinase TTK family","TKL protein kinase RAF family","TKL protein kinase RIPK family","Atypical 
protein kinase RIO family","Other protein kinase NAK family","Other protein kinase NKF1 family","Other protein kinase ULK family","Other protein kinase CK2 family","CMGC protein kinase SRPK family","A
GC protein kinase MAST family","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Nuclear hormone receptor subfamily 1 group H member 3","CAMK pro
tein kinase PHk family","AGC protein kinase PKG family","CAMK protein kinase MLCK family","TKL protein kinase MLK family","STE protein kinase MEKK2","AGC protein kinase RSK subfamily","CAMK protein ki
nase MNK subfamily","AGC protein kinase PKC eta subfamily","CMGC protein kinase CDK7 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase YSK subfamily","Atypical protein kinase R
IO1 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase MARK subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase FRAY subfamily","CMGC protein kinase JNK subfamily",
"AGC protein kinase GEK subfamily","Other protein kinase Nek1","CMGC protein kinase HIPK subfamily","Atypical protein kinase RIO2 subfamily","STE protein kinase ASK","CAMK protein kinase NuaK subfamil
y","CAMK protein kinase QIK subfamily","Other protein kinase PLK2","CAMK protein kinase MELK subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase MSK subfamily","TKL protein kinase TAK
1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","STE20 family","G protein-coupled rec
eptor kinases (GRKs)","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Cyclin-dependent kinase (CD
K) family","CAMK-like (CAMKL) family","Death-associated kinase (DAPK) family","CLK family","DMPK family","TKL: Tyrosine kinase-like","Protein kinase A (PKA) family","CAMK1 family","CAMK2 family","Prot
ein kinase D (PKD) family","IKK family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","MSN subfamily","GRK4 subfamily","GSK subfamily","Aurora kinase (Aur) family","Dyrk1 
subfamily","CDK8 subfamily","AMPK subfamily","TAO subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","PAKB subfamily","Abl family","Janus kinase (JakA) family","Type XIV RTKs: RET","Sr
c family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family",
"Ack family","Chromatin modifying enzymes","Nuclear hormone receptors",Atypical,"3.5.1.- Histone deacetylases (HDACs)","Lipid modifying kinases","1H. Liver X receptor-like receptors","STE11 family","D
CAMKL family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Protein kinase C (PKC) family","Vaccina related kinase (VRK) family","STE7 family","RIO family","1-phosphatidylinositol 4-k
inase family","CASK family","SRPK family","MAST family","Mitogen-activated protein kinases (MAP kinases)","Phosphorylase kinase (PHK) family","Protein kinase G (PKG) family","Myosin Light Chain Kinase
 (MLCK) family","Opsin/rhodopsin kinases","RSK subfamily","MKN subfamily","Eta subfamily","Polo-like kinase (PLK) family","STE20 subfamily","Receptor serine/threonine kinase (RSTK) family","CDK7 subfa
mily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TTK family","RAF family","YSK subfamily","Receptor interacting protein kinase (RIPK) family","RIO1 subfamily","Numb-associated kina
se (NAK) family","KHS subfamily","NKF1 family","Unc-51-like kinase (ULK) family","Casein kinase 2 (CK2) family","MARK subfamily","RIO3 subfamily","FRAY subfamily","JNK subfamily","GEK subfamily","IRE 
family","HIPK subfamily","RIO2 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","NAK family","NuaK subfamily","QIK subfamily","MELK subfamily","Dyrk2 subfamily","MSK subfamily","Mix
ed Lineage Kinase (MLK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases","Type XIII RTKs: Ephrin re
ceptor family","TAK1 subfamily"}

> <pathway_reactome>
{"Immune System",Disease,"Cell Cycle","Developmental Biology","Cellular responses to external stimuli","Signal Transduction","Gene expression (Transcription)","Programmed Cell Death","Neuronal System"
,Metabolism,"Innate Immune System","Infectious disease",Mitotic,"Nervous system development","Cellular responses to stress","Signaling by GPCR","Cytokine Signaling in Immune system","Diseases of signa
l transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Tran
smission across Chemical Synapses","Metabolism of lipids","Toll-like Receptor Cascades","Leishmania infection","Mitotic G1 phase and G1/S transition","Axon guidance","Cellular Senescence","HIV Infecti
on","GPCR downstream signalling","SARS-CoV Infections","M Phase","Signaling by Interleukins","Signaling by FGFR in disease","Signaling by WNT in cancer","Signaling by NOTCH1 in Cancer","Signaling by N
TRKs","Generic Transcription Pathway","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by PTK6","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal t
ransmission","Sphingolipid metabolism","Toll Like Receptor 4 (TLR4) Cascade","Parasite infection","G1 Phase","RET signaling","Oxidative Stress Induced Senescence","Host Interactions of HIV factors","G
 alpha (q) signalling events","SARS-CoV-1 Infection","Mitotic Metaphase and Anaphase","Interleukin-2 family signaling","Signaling by FGFR1 in disease","Signaling by AMER1 mutants","Signaling by NOTCH1
 HD+PEST Domain Mutants in Cancer","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","G0 and Early G1","Caspase activation via Dependence Receptors in the absence of ligand","Semaphorin
 interactions","PTK6 promotes HIF1A stabilization","Signaling by ROBO receptors","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Signaling by NTRK3 (TRKC)","Sphingolipid de n
ovo biosynthesis","MyD88-independent TLR4 cascade","Leishmania phagocytosis","Cyclin D associated events in G1","The role of Nef in HIV-1 replication and disease pathogenesis","SARS-CoV-1 Genome Repli
cation and Transcription","Mitotic Anaphase","Interleukin-15 signaling","FGFR1 mutant receptor activation","Truncations of AMER1 destabilize the destruction complex","Constitutive Signaling by NOTCH1 
HD+PEST Domain Mutants","Activation of TRKA receptors","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Activation of RAC1","Centrosome maturation","Post NMDA receptor activation events
","Activated NTRK3 signals through PI3K","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin ad
apters","Replication of the SARS-CoV-1 genome","Separation of Sister Chromatids","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","Regulation of TP53 Activity through 
Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosom
es","Ras activation upon Ca2+ influx through NMDA receptor","Metabolism of RNA","Vesicle-mediated transport","Muscle contraction","Metabolism of proteins",Autophagy,"Signaling by TGFB family members",
"rRNA processing","Signaling by Hedgehog","Membrane Trafficking","Cardiac conduction","Unfolded Protein Response (UPR)",Macroautophagy,"Post-translational protein modification","Metabolism of carbohyd
rates","MAPK family signaling cascades","Signaling by Rho GTPases","Signaling by KIT in disease","Interferon Signaling","Fcgamma receptor (FCGR) dependent phagocytosis","Signaling by BMP","Apoptotic e
xecution phase","rRNA processing in the nucleus and cytosol","Phospholipid metabolism","Hedgehog 'on' state","trans-Golgi Network Vesicle Budding","Ion homeostasis","IRE1alpha activates chaperones","S
elective autophagy",SUMOylation,"Glycogen metabolism","Clathrin-mediated endocytosis","MAPK1/MAPK3 signaling","RHO GTPase Effectors","G alpha (i) signalling events","Drug resistance of KIT mutants","A
ntiviral mechanism by IFN-stimulated genes","Role of phospholipids in phagocytosis","Interferon alpha/beta signaling","HIV Life Cycle","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Cascade","Apoptot
ic cleavage of cellular proteins","Major pathway of rRNA processing in the nucleolus and cytosol","Transcriptional regulation by RUNX2","PI Metabolism","Golgi Associated Vesicle Biogenesis","EPH-Ephri
n signaling",Mitophagy,"SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 2 (TLR2) Cascade","Glycogen breakdown (glycogenolysis)","Cargo recognition for clathrin-mediated endocytosis","In
terleukin-1 family signaling","RAF/MAP kinase cascade","Leishmania parasite growth and survival","L1CAM interactions","RHO GTPases activate PAKs","Visual phototransduction","Dasatinib-resistant KIT mu
tants","ISG15 antiviral mechanism","Regulation of IFNA signaling","Late Phase of HIV Life Cycle","Nuclear Envelope Breakdown","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","RUNX2 r
egulates bone development","Synthesis of PIPs at the Golgi membrane","Assembly and cell surface presentation of NMDA receptors","EPHB-mediated forward signaling","Receptor Mediated Mitophagy","EPHA-me
diated growth cone collapse","SUMOylation of intracellular receptors","Toll Like Receptor TLR6:TLR2 Cascade","Interleukin-1 signaling","RAS processing","Anti-inflammatory response favouring Leishmania
 parasite infection","Recycling pathway of L1","The phototransduction cascade","Nuclear Envelope (NE) Reassembly","Transcription of the HIV genome","Activation of NIMA Kinases NEK9",NEK6,NEK7,"MAP kin
ase activation","Prolonged ERK activation events","RUNX2 regulates osteoblast differentiation","Activation of RAC1 downstream of NMDARs","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CD163 
mediating an anti-inflammatory response","IKK complex recruitment mediated by RIP1",Inactivation,"recovery and regulation of the phototransduction cascade","RSK activation","Initiation of Nuclear Enve
lope (NE) Reformation","HIV Transcription Elongation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","ARMS-mediated activation","Frs2-mediated activation","MAPK
 targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Tat-mediated elongation of the HIV-1 tra
nscript","Activation of the AP-1 family of transcription factors","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{JAK1,JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{AB01565782_02,AB0156578202,AB01565782-02,"AB01565782 02",Q7383611,Ruxolitinib,941678-49-5,941678495,"941678 49 5",INCB018424,"Ruxolitinib (INCB018424)",INCB-018424,"INCB 018424",UNII-82S8X8XX8H,UNII8
2S8X8XX8H,"UNII 82S8X8XX8H","Ruxolitinib free base",82S8X8XX8H,INC424,"INCB018424 (Ruxolitinib)",CHEBI:66919,(R)-ruxolitinib,(R)ruxolitinib,"(R) ruxolitinib",C17H,T6156,T1829,S1378,SY-INCB018424,S-Rux
olitinib,(R)-Ruxolitinib,ruxolitinib,"INCB018424  (Ruxolitinib)"}

> <pdid>
PD003235

> <targets>
{JAK1,JAK2,JAK,Apoptosis,Autophagy,Mitophagy}

> <classes>
{Apoptosis,Autophagy,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{25126798}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 22 24  0  0  0  0            999 V2000
    3.8978   -2.2504    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6047    7.4994    0.0000 C   0  0
   -2.6053    8.9994    0.0000 N   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  3  0
M  END
> <name>
NCI_AOD_11

> <id>
33391

> <plate>
NCI_AODXI_1

> <well>
C07

> <supplier_cmpd_name>
Letrozole

> <ctcr_id>
4575

> <supplier_cmpd_id>
Letrozole

> <smiles>
N#Cc1ccc(cc1)C(n2cncn2)c3ccc(cc3)C#N

> <pd_targets>
{CYP19A1,TSHR,CYP2C19,CYP3A4,CYP11B2,CYP11B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 19","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3"
,"Cytochrome P450 family 11","Cytochrome P450 family 19A","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 11B","Cytochrome P450 19A1","Cytochrom
e P450 2C19","Cytochrome P450 3A4","Cytochrome P450 11B2","Cytochrome P450 11B1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Metabolism of lipids","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving medi
ators (SPMs)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Endogenous sterols","Anti-inflammatory response favouring Lei
shmania parasite infection",Xenobiotics,"Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

> <synonyms>
{112809-51-5,112809515,Femara,"4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile","4,4'((1h1,2,4triazol1yl)methylene)dibenzonitrile",Letrozol,"CGS 20267",CGS-20267,CGS20267,"4-((4-cyanophenyl)-(1,
2,4-triazol-1-yl)methyl)benzonitrile","4((4cyanophenyl)(1,2,4triazol1yl)methyl)benzonitrile",LETRAZOLE,Femera,Benzonitrile,4,4'-(1H-1,4'(1H1,2,4-triazol-1-ylmethyl,4triazol1ylmethyl,T1590,719345,SAM00
1246649,Prestw-1025,"NSC 719345",Letrozole,CPD000466343}

> <pdid>
PD001661

> <targets>
{Aromatase,Autophagy}

> <classes>
{Non-steroidal aromatase inhibitor,Autophagy,Others}

> <pubchem_cids>
{3902}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 42 47  0  0  1  0            999 V2000
   14.4520   -1.9062    0.0000 C   0  0
   12.9528   -1.8595    0.0000 C   0  0
   12.1631   -3.1348    0.0000 C   0  0
   12.2423   -0.5375    0.0000 O   0  0
   10.7422   -0.4908    0.0000 C   0  0
    9.9548   -1.7675    0.0000 C   0  0
    8.4554   -1.7239    0.0000 C   0  0
    7.7466   -0.4076    0.0000 C   0  0
    8.5309    0.8731    0.0000 C   0  0
   10.0303    0.8295    0.0000 C   0  0
   10.8177    2.1062    0.0000 F   0  0
    6.2540   -0.2512    0.0000 C   0  0
    5.2506   -1.3661    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 F   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6028   -5.9967    0.0000 F   0  0
    1.3002   -3.7488    0.0000 C   0  0
    4.0367    0.7347    0.0000 C   0  0
    3.0328    1.8492    0.0000 N   0  0
    3.4960    3.2758    0.0000 C   0  0
    4.9631    3.5880    0.0000 N   0  0
    5.9671    2.4736    0.0000 C   0  0
    7.4342    2.7858    0.0000 N   0  0
    5.5039    1.0469    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 17  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 29  1  0
 14 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 12  1  0
 42 36  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33392

> <plate>
NCI_AODXI_1

> <well>
D07

> <supplier_cmpd_name>
Umbralisib

> <ctcr_id>
12222

> <supplier_cmpd_id>
Umbralisib

> <smiles>
CC(C)Oc1ccc(cc1F)-c1nn([C@@H](C)c2oc3ccc(F)cc3c(=O)c2-c2cccc(F)c2)c2ncnc(N)c12

> <pd_targets>
{CSNK1E,PIK3CD,PIK3CG}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CK1 protein kinase group","CK1 protein kinase CK1 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CK1: Casein kinase 1","Lipid modifying kinases","Casein kinase 1 (CK1) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Cell Cycle","Immune System",Metabolism,Mitotic,"Cytokine Signaling in Immune system","Metabolism of lipids","Mitotic G2-G2/M phases","Signaling by Interleukins","Phospholipid metabolism","G2/M Trans
ition",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Centrosome maturation","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","Loss of proteins requ
ired for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{GR120,Umbralisib,1532533-67-7,1532533677,rp-5264,rp5264,TGR-1202,TGR1202,RP5264,"TGR-1202 base","TGR1202 base","TGR-1202 free base","TGR1202 free base",UNII-38073MQB2A,UNII38073MQB2A,38073MQB2A,"TGR 
1202","1532533-67-7 (free base)","1532533677 (free base)",Ukoniq,"Umbralisib (USAN)","Umbralisib (USAN/INN)",GTPL8916,CHEMBL3948730,SCHEMBL1555741,T4976}

> <pdid>
PD051438

> <targets>
{PI3K,PI3K¦Ä}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{72950888}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 39 43  0  0  1  0            999 V2000
    9.2971    4.6579    0.0000 C   0  0
    8.0391    3.8409    0.0000 O   0  0
    8.1168    2.3421    0.0000 C   0  0
    9.4532    1.6608    0.0000 O   0  0
    6.8582    1.5246    0.0000 C   0  0
    6.9359    0.0258    0.0000 C   0  0  2  0  0  0
    5.5999    0.7078    0.0000 O   0  0
    8.2730   -0.6559    0.0000 C   0  0
    9.5324    0.1605    0.0000 C   0  0
   10.8695   -0.5212    0.0000 C   0  0
   12.1289    0.2951    0.0000 C   0  0
   13.3872    1.1116    0.0000 C   0  0
   12.0512    1.7931    0.0000 C   0  0
   13.4653   -0.3862    0.0000 O   0  0
    5.6765   -0.7905    0.0000 C   0  0
    5.7542   -2.2885    0.0000 O   0  0
    4.3394   -0.1088    0.0000 O   0  0
    3.0821   -0.9238    0.0000 C   0  0  1  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    3.5155    4.5031    0.0000 O   0  0
    2.8046    5.8240    0.0000 C   0  0
    1.3287    5.5562    0.0000 O   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.2172   -2.9891    0.0000 C   0  0
   -0.0039   -3.8711    0.0000 C   0  0
    1.2099   -2.9897    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.5613   -2.8152    0.0000 C   0  0
    3.0088   -2.4220    0.0000 C   0  0
    4.1745   -3.3632    0.0000 O   0  0
    3.9429   -4.8452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  1
 35 19  1  0
 35 31  1  0
 35 36  1  0
 36 37  2  3
 37 18  1  0
 37 38  1  0
 38 39  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33393

> <plate>
NCI_AODXI_1

> <well>
E07

> <supplier_cmpd_name>
Omacetaxine mepesuccinate

> <ctcr_id>
4036

> <supplier_cmpd_id>
Omacetaxine mepesuccinate

> <smiles>
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC

> <pd_targets>
{RPL3,HTT,RORC,LEF,CYP3A4}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Cytochrome P450","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 3","Nuclear hormon
e receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Signaling by ROBO receptors","Regulation of expression of SLITs and ROBOs","Gene expression (Transcription)",Disease,Metabolism,"
RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediator
s (SPMs)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Regulation of MECP2 expression and act
ivity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{RPL3}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{homoharringtonine,"Omacetaxine mepesuccinate",Synribo,26833-87-4,26833874,Ceflatonin,Myelostat,CGX-635,CGX635,(-)-homoharringtonine,()homoharringtonine,Omapro,NSC-141633,NSC141633,UNII-6FG8041S5B,UNI
I6FG8041S5B,CHEBI:71019,C29H39NO9,"(2'R,3S,4S,5R)-(-)-homoharringtonine","(2'R,3S,4S,5R)()homoharringtonine",6FG8041S5B,NSC,T3380,758253,1416,SAM001246822,Homoharringtonine,CPD000469230}

> <pdid>
PD003333

> <targets>
{STAT3,STAT}

> <classes>
{Protein synthesis inhibitor,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{285033}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 40 43  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33394

> <plate>
NCI_AODXI_1

> <well>
G07

> <supplier_cmpd_name>
Doxorubicin hydrochloride

> <ctcr_id>
3694

> <supplier_cmpd_id>
Doxorubicin hydrochloride

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{HSP90AA1,HSP90AB1,HIF1A,MAPT,RORC,MAPK1,POLB,SKA,FTL,KEAP1,NFE2L2,S100A4,THRB,STX1,ALDH1A1,FFP,NS1,ALD,GLF,KMT2A,MEN1,RECQL,KDM4E,STAT6,APAF1,BLM,USP2,TGR,NPSR1,CYP3A4,TIM23,BRCA1,POL,"REVERSE TRANSC
RIPTASE",HINDIIIR,NR5A1,TOP1,TOP2A,TOP2B,RAD51,HTR1B,HTR4,CISD1,LANA1,TERT,RNASE1,ALOX15,CASP9,CASP1,MMP2,ABCB1,PAX8,DHCR7,EBP,ABCC1,CHRM1,ERBB2,LCK,EPAS1,SLCO1B3,AURKA,FYN,ABCC4,NS3,HTT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Kinase,Oxidoreductase,Transferase,Isomerase,Re
ader,Eraser,Protease,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase
",Bromodomain,"Lysine demethylase","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","M
etallo protease","ATP-binding cassette","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","
Jumonji domain-containing","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 5 group A","Monoamine receptor","Cystein
e protease CD clan","Metallo protease MAM clan","ABCB subfamily","ABCC subfamily","TK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Other protein kinase group",
"Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C19 
family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 5 group A member 1","Serotonin receptor","Cysteine protease C14 family","Metallo protease M10A subfamily","Ace
tylcholine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Other protein kinase AUR family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Serine prot
ease","Serine protease PA clan","Serine protease S29 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Transcription factors","Peptidases and proteinases","G protein
-coupled receptors","Cytochrome P450","Heat shock proteins","DNA topoisomerases","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","SLC superfamily of solute carrie
rs","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","STAT transcription factors","CA: Cysteine (C) 
Peptidases","Neuropeptide S receptor","CYP3 family","5A. Fushi tarazu F1-like receptors","5-Hydroxytryptamine receptors",Lipoxygenases,"CD: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","ABCB 
subfamily","ABCC subfamily","Acetylcholine receptors (muscarinic)","Receptor kinases","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","C19: U
biquitin-specific protease","C14: Caspase","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Other protein kinases","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Immune System","DNA Repair","Vesicle-mediated transport","Metabolism of proteins",Metabolism,"Programmed 
Cell Death",Disease,"Cell Cycle","Signal Transduction",Autophagy,"Developmental Biology",Hemostasis,"Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Innate Immune System","Base Excision Repair","Membrane Trafficking","Post-translational protein modification","Biological oxidations",Apoptosis,"DNA Double-Strand Break Repair","Infectious disea
se","Metabolism of lipids",Mitotic,"Signaling by GPCR","Chromosome Maintenance","Chaperone Mediated Autophagy","Nervous system development","Abacavir transport and metabolism","Platelet activation","s
ignaling and aggregation","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Resolution of 
Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding",SUMOylation,"Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis","
Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Telo
mere Maintenance","Axon guidance","Abacavir transmembrane transport","Fatty acid metabolism","HIV Infection","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Resolution o
f AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","STING mediated induction of hos
t immune responses","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","G2/M Transition","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","Extension of Telomeres","Biosynthesis of DPA-derived SPMs","EPH-Ephrin sign
aling","Arachidonic acid metabolism","Semaphorin interactions","Host Interactions of HIV factors","Bile acid and bile salt metabolism","Platelet degranulation","Post NMDA receptor activation events","
RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","STAT6-mediat
ed induction of chemokines","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Centrosome maturation","SUMOylation of DNA replication proteins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding
 receptors","Telomere Extension By Telomerase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","EPH-ephrin mediated repulsion of cells","Synthesis of Leukotrienes (LT)
 and Eoxins (EX)","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Recycling of bile acids and salts","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Formation of apoptosome","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","T
P53 Regulates Transcription of Caspase Activators and Caspases","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Regul
ation of the apoptosome activity","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regul
ation","ERK/MAPK targets","ERKs are inactivated","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX1","Regulation of MECP2 expression and activity","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{CHD1,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"ADM hydrochloride",25316-40-9,25316409,"Hydroxydaunorubicin hydrochloride","Epirubicin HCl","FI 6804","4-epi-Adriamycin hydrochloride","4'epiAdriamycin hydrochloride",56390-09-1,56390091,MLS00270210
7,"DOX HCl",NSC123127,"Doxorubicin, Hydrochloride",14-Hydroxydaunorubicin,14Hydroxydaunorubicin,"Doxorubicin hydrochloride_AOD",T0125,T1020,123127,NSC256942,"NSC 123127","Epirubicin hydrochloride","Do
xorubicin hydrochloride"}

> <pdid>
PD000383

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{32874,5458238,68441416}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 30 33  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -3.5831    8.7781    0.0000 N   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 Cl  0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    7.7985   -1.4844    0.0000 C   0  0
    9.0949   -0.7299    0.0000 F   0  0
    6.4969   -0.7388    0.0000 C   0  0
    6.4918    0.7612    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33395

> <plate>
NCI_AODXI_1

> <well>
I07

> <supplier_cmpd_name>
Crizotinib

> <ctcr_id>
6370

> <supplier_cmpd_id>
Crizotinib

> <smiles>
C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl

> <pd_targets>
{STK4,MAP3K12,MAP2K3,ROS1,TYK2,AURKA,FLT3,EPHA7,EPHB1,EPHB6,MAP4K2,RPS6KB1,RET,INSR,EGFR,LIMK2,CAMKK2,MAP4K5,ULK2,MET,ALK,AXL,ABL1,STK35,NEK7,NIM1K,PTK2B,INPPL1,MLKL,NTRK1,CDK11B,HIPK4,ANKK1,GRK4,ZAP7
0,DDR1,MAPK7,TXK,CDKL2,FLT1,DYRK2,RIOK3,FGFR3,AURKB,SBK1,BMPR1B,BLK,ABL2,JAK3,KIT,TNK2,MINK1,MAP4K1,MAP3K13,DCLK1,EPHA1,INSRR,SIK2,IRAK4,TAOK1,CDK11A,MAP3K19,RIPK4,RIOK1,RIPK3,MAP4K3,RIPK1,EPHA2,FRK,M
AP3K3,SYK,ULK1,CASK,ACVR1B,DMPK,EPHA4,TGFBR1,CSF1R,EPHB4,AURKC,DCLK2,FER,ITK,PRKD3,IRAK3,SRPK3,TAOK3,STK26,MST1R,TEK,NTRK2,COQ8B,NUAK2,DSTYK,FGR,IGF1R,MAP3K15,ACVR1,PIP5K1A,IKBKB,JAK2,MUSK,STK10,TESK1
,MAP3K2,IKBKE,PLK4,SLK,BMP2K,JAK1,LYN,EIF2AK2,SRPK1,RIPK2,LCK,MAP3K7,LTK,SBK3,TYRO3,FYN,SRC,MERTK,ULK3,EPHA3,STK3,AAK1,EPHA8,PTK2,EPHA5,FES,LIMK1,TNK1,BMX,CDK7,PRKD1,IRAK1,ROCK2,TIE1,MAP3K1,TNNI3K,TAO
K2,BTK,NTRK3,PRKAA1,EPHA6,ROCK1,YES1,TBK1,NEK9,EML4,NPM1,NUDT1,CDK5,PRKD2,LRRK2,MARK3,PKN2,FLT4,KDR,CDK2,MAP3K20,FGFR1,TSSK2,PHKG2,CDK1,NEK4,MARK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","Other protein kinase group","AGC protein kinase group","TKL protein kinase group","CAMK pro
tein kinase group","CMGC protein kinase group","Atypical protein kinase group","STE protein kinase STE20 family","STE protein kinase STE7 family","Tyrosine protein kinase Sev family","Tyrosine protein
 kinase JakA family","Other protein kinase AUR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Eph family","AGC protein kinase RSK family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase InsR family","Tyrosine protein kinase EGFR family","TKL protein kinase LISK family","Other protein kinase CAMKK family","Other protein kinase ULK family","Tyrosine protein kin
ase Met family","TKL protein kinase STKR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Abl family","Other protein kinase NKF4 family","Other protein kinase NEK family","CAMK pr
otein kinase CAMK1 family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Trk family","CMGC protein kinase CDK family","CMGC protein kinase DYRK family","TKL protein kinase RIPK family"
,"AGC protein kinase GRK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase DDR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Tec family","CMGC protein kinase C
DKL family","Tyrosine protein kinase VEGFR family","Atypical protein kinase RIO family","Tyrosine protein kinase FGFR family","Other protein kinase NKF1 family","Tyrosine protein kinase Src family","T
yrosine protein kinase Ack family","TKL protein kinase MLK family","CAMK protein kinase DCAMK1 family","TKL protein kinase IRAK family","STE protein kinase STE11 family","AGC protein kinase DMPK famil
y","Tyrosine protein kinase Fer family","CAMK protein kinase PKD family","CMGC protein kinase SRPK family","Tyrosine protein kinase Tie family","Atypical protein kinase ABC1 family","Other protein kin
ase IKK family","Tyrosine protein kinase Musk family","Other protein kinase PLK family","Other protein kinase NAK family","Other protein kinase PEK family","Tyrosine protein kinase Alk family","STE pr
otein kinase MST subfamily","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LIMK subfamily","Other protein kinase Meta subfamily","TKL protein kinase STKR Typ
e 1 subfamily","CAMK protein kinase NIM1 subfamily","CMGC protein kinase PITSLRE subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase ERK5","CMGC pro
tein kinase Dyrk2 subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase MSN subfamily","TKL protein kinase LZK subfamily","CAMK protein kinase QIK subfamily","STE protein kinase TAO 
subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase MEKK2","AGC protein kinase GEK subfamily","STE protein kinase YSK subfamily","Atypical protein kinase ABC1-A subfamily","CAMK pr
otein kinase NuaK subfamily","STE protein kinase ASK","TKL protein kinase STKR1","STE protein kinase SLK subfamily","TKL protein kinase TESK subfamily","Other protein kinase PKR","TKL protein kinase T
AK1 subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase CDK7 subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase HH498 subfamily","CAMK protein kinase AMPK subfamily",Hydrola
se,"TKL protein kinase LRRK family","AGC protein kinase PKN family","CAMK protein kinase TSSK family","CAMK protein kinase PHk family","CMGC protein kinase CDK5 subfamily","CAMK protein kinase MARK su
bfamily","CMGC protein kinase CDC2 subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Inositol phosphate turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","AGC: Containing P
KA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Inositol polyphosphate phosphatases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases","ST
E20 family","TKL: Tyrosine kinase-like","STE7 family","TK: Tyrosine kinase","Other protein kinases","RSK family","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","Dual-specificity tyr
osine-(Y)-phosphorylation regulated kinase (DYRK) family","G protein-coupled receptor kinases (GRKs)","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase-like (CDKL) family","RI
O family","DCAMKL family","STE11 family","CASK family","DMPK family","Protein kinase D (PKD) family","SRPK family","ABC1 family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family
)","MST subfamily","Mixed Lineage Kinase (MLK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","KHS subfamily","p70 subfamily","LIM doma
in kinase (LISK) family","CAMKK family","Unc-51-like kinase (ULK) family","NKF4 family","NIMA (never in mitosis gene a)- related kinase (NEK) family","NIM1 subfamily","TKL-unique family","PITSLRE subf
amily","HIPK subfamily","Receptor interacting protein kinase (RIPK) family","GRK4 subfamily","ERK subfamily","Dyrk2 subfamily","RIO3 subfamily","NKF1 family","Receptor serine/threonine kinase (RSTK) f
amily","MSN subfamily","QIK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","TAO subfamily","STE20 subfamily","RIO1 subfamily","GEK subfamily","YSK subfamily","ABC1-B subfamily","N
uaK subfamily","Other-unique family","IKK family","SLK subfamily","Polo-like kinase (PLK) family","Numb-associated kinase (NAK) family","PEK family","NAK family","CDK7 subfamily","Rho kinase","AMPK su
bfamily","LZK subfamily","Type XVII RTKs: ROS receptors","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RE
T","Type II RTKs: Insulin receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Meta subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family"
,"Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Abl family","Fak family","Type VII RTKs: Neurotrophin receptor/Trk fam
ily","Syk family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) re
ceptor family","Type I receptor serine/threonine kinases","Src family","Ack family","Fer family","Type XII RTKs: TIE family of angiopoietin receptors","Type IX RTKs: MuSK","TESK subfamily","Other PEK 
family kinases","TAK1 subfamily","HH498 subfamily","Protein kinase N (PKN) family","Testis specific kinase (TSSK) family","Phosphorylase kinase (PHK) family","CDK5 subfamily","Leucine-rich repeat kina
se (LRRK) family","MARK subfamily","CDK1 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Gene expression (Transcription)","Developmental Biology","Neuronal System",Disease,"Cell Cycle","Programmed Cell Death","Extracellular matrix organization","Met
abolism of RNA","Cellular responses to external stimuli",Autophagy,"Muscle contraction",Metabolism,"Cell-Cell communication",Hemostasis,"Vesicle-mediated transport","Signaling by Hippo","Innate Immune
 System","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Nervous system development","MTOR signalling","Intracellular signaling by sec
ond messengers","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Regulated Necrosis","Adaptive Immune System","Non-integrin membrane-ECM interactions","rRNA pr
ocessing","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGFB family members","Cellular responses to stress",Macroautophagy,"Signaling by NODAL","Card
iac conduction","Metabolism of lipids",Apoptosis,"MAPK family signaling cascades","ECM proteoglycans","Cell junction organization","Cell surface interactions at the vascular wall","Signaling by Hedgeh
og","Membrane Trafficking","Toll-like Receptor Cascades","Interferon Signaling","Generic Transcription Pathway","Signaling by Insulin receptor","Axon guidance","mTORC1-mediated signalling","PIP3 activ
ates AKT signaling","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by VEGF","Leishmania infection","M Phase","Signaling by Interleukins","RIP
K1-mediated regulated necrosis","Signaling by NTRKs","Mitotic G2-G2/M phases","TCR signaling","Fc epsilon receptor (FCERI) signaling","rRNA processing in the nucleus and cytosol","Signaling by FGFR in
 disease","Signaling by BMP","Signaling by KIT in disease","Cellular Senescence","Selective autophagy","Regulation of signaling by NODAL","Ion homeostasis","Signaling by TGF-beta Receptor Complex in C
ancer","Signaling by SCF-KIT","Sphingolipid metabolism","Apoptotic execution phase","Signaling by MST1","MAPK1/MAPK3 signaling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Pho
spholipid metabolism","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Cell-extracellular matrix interactions","Influenza Infection","HIV Infection","Hedgehog 'on' state","Clathrin-m
ediated endocytosis","Toll Like Receptor 5 (TLR5) Cascade","Interferon alpha/beta signaling","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","EPH-Ephrin signaling","RET sign
aling","Negative regulation of the PI3K/AKT network","G alpha (q) signalling events","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","Parasite i
nfection","Mitotic Prophase","Interleukin-2 family signaling",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Microbial modulation of RIPK1-mediated regulated necrosis","Signaling by NTRK1 (TRKA)"
,"G2/M Transition","G alpha (i) signalling events","Generation of second messenger molecules","FCERI mediated Ca+2 mobilization","VEGF ligand-receptor interactions","Major pathway of rRNA processing i
n the nucleolus and cytosol","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by ROBO receptors","Drug resistance of KIT mutants","Oxid
ative Stress Induced Senescence","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 4 (TLR4) Cascade","PTEN Regulation","Interleukin-1 family signaling","Leishmania parasite growth and survival
",Mitophagy,"Loss of Function of SMAD2/3 in Cancer","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Apoptotic cleavage of cellular proteins","RAF/MAP kinase cascade","IGF1R 
signaling cascade","PI Metabolism","G1 Phase","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Antiviral mechanism by IFN-stimulated genes","NS1 Mediated Effects o
n Host Pathways","Host Interactions of HIV factors","Cargo recognition for clathrin-mediated endocytosis","HIV Life Cycle","Signaling by NTRK3 (TRKC)","MyD88 cascade initiated on plasma membrane","Reg
ulation of IFNA signaling","Regulation of TP53 Activity","IRS-mediated signalling","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signalin
g","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","Post NMDA receptor activation events","Leishmania phagocytosis","Nuclear Envelope Breakdown","Interleukin-2 sign
aling","Interleukin receptor SHC signaling","Signalling to ERKs","Centrosome maturation","Visual phototransduction","VEGF binds to VEGFR leading to receptor dimerization","Signaling by FGFR3 point mut
ants in cancer","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Role of ABL in ROBO-SLIT signaling","Interleukin-15 signaling","Dasatinib-resistant KIT mutants",
"Toll Like Receptor TLR6:TLR2 Cascade","MyD88-independent TLR4 cascade","Regulation of PTEN stability and activity","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite 
infection","Receptor Mediated Mitophagy","Assembly and cell surface presentation of NMDA receptors","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Activation of TRKA receptors","IRS-related events
 triggered by IGF1R","Synthesis of PIPs at the plasma membrane","Cyclin D associated events in G1","ISG15 antiviral mechanism","Inhibition of PKR","The role of Nef in HIV-1 replication and disease pat
hogenesis","CRMPs in Sema3A signaling","Late Phase of HIV Life Cycle","Activated NTRK3 signals through PI3K","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade
","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Activation of AMPK downstream of NMDARs","Sema4D mediated inhibition of cell attachment and migration","FC
GR3A-mediated phagocytosis","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Prolonged ERK activation events","Recruitment of mitotic centrosome proteins and complexes","The phototransduction cascade","FG
FR3 mutant receptor activation","Separation of Sister Chromatids","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","NGF-i
ndependant TRKA activation","Loss of proteins required for interphase microtubule organization from the centrosome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathr
in adapters","Nef and signal transduction","Signalling to RAS","Transcription of the HIV genome","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation",Inactivation,"recovery and reg
ulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1","Activation 
of IRF3/IRF7 mediated by TBK1/IKK epsilon","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","p38MAPK events","HI
V Transcription Elongation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Metabolism of nucl
eotides","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Rho GTPases","Metabolism of carbohydrates","Nucleobase catabolism","Signaling by PTK6","Oncogenic MAPK signaling","RHO GTPase Effect
ors","Glycogen metabolism","Regulation of mitotic cell cycle","Purine catabolism","PTK6 promotes HIF1A stabilization","Signaling by RAS mutants","RHO GTPases activate PKNs","Signaling by FGFR1 in dise
ase","Glycogen breakdown (glycogenolysis)","APC/C-mediated degradation of cell cycle proteins","Phosphate bond hydrolysis by NUDT proteins","Signaling downstream of RAS mutants","VEGFR2 mediated cell 
proliferation","FGFR1 mutant receptor activation","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","Signaling by activated
 point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell
 cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{NUDT1}

> <broad_moa>
{"MTH1 inhibitor"}

> <synonyms>
{F234106,Crizotinib,877399-52-5,877399525,Xalkori,PF-02341066,PF02341066,(R)-crizotinib,(R)crizotinib,PF-2341066,PF2341066,"PF 2341066","Crizotinib (PF-02341066)","Crizotinib (PF02341066)","PF 0234106
6",UNII-53AH36668S,UNII53AH36668S,CHEMBL601719,"Crizotinib (PF-2341066)","Crizotinib (PF2341066)",CHEBI:64310,"877399-52-5 (free base)","877399525 (free base)",53AH36668S,Xalkor,T1661,T6357,S1068,(S)-
crizotinib,crizotinib}

> <pdid>
PD003326

> <targets>
{c-Met,c-MET}

> <classes>
{}

> <pubchem_cids>
{11626560}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 20 19  0  0  1  0            999 V2000
    7.6943   -0.0061    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Cl  0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9139    5.2448    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33396

> <plate>
NCI_AODXI_1

> <well>
K07

> <supplier_cmpd_name>
Melphalan hydrochloride

> <ctcr_id>
2430

> <supplier_cmpd_id>
Melphalan hydrochloride

> <smiles>
Cl.N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O

> <pd_targets>
{HIF1A,ALOX15,CYP3A4,ALDH1A1,ABCB11,SLC7A5,TGR,FFP,KDM4E,KMT2A,MEN1,LMNA,MAPT,PMP22}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Cytochrome P450","Primary active transporter"
,"Electrochemical transporter",Transferase,Eraser,Reader,"Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Lysine demethylase",Bromodomain,"Cytochrome P450 family
 3A","ABCB subfamily","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","Jumonji domain-containing","Cytochrome P450 3A4","SLC07 Cationic amino acid transporter/glycoprotein-ass
ociated family"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Chromatin modifying enzymes",Lipoxygenases,"CYP3 family","
ABCB subfamily","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","1.14.11.- Histone demethylases","SLC7 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Transport of small molecules","Cell Cycle","Neuronal System","Developmental Biology","Cellular responses to stress","Metabolism of lipids","Biolog
ical oxidations","SLC-mediated transmembrane transport",Mitotic,"Transmission across Chemical Synapses","Nervous system development","Cellular response to hypoxia","Biosynthesis of specialized proreso
lving mediators (SPMs)","Phase I - Functionalization of compounds","Metabolism of steroids","Transport of inorganic cations/anions and amino acids/oligopeptides","M Phase","Neurotransmitter receptors 
and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-d
erived SPMs","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Bile acid and bile salt metabolism","Amino acid transport across the plasma membrane","Mitotic Metaphase and Anaphase","Activation 
of NMDA receptors and postsynaptic events","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Mitotic Anaphase","Post NMDA receptor activation events","
Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","
Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent","DNA inhibitor"}

> <synonyms>
{"Melphalan hydrochloride","Melphalan HCl",3223-07-2,3223072,"CB 3025 hydrochloride","L-Sarcolysine hydrochloride","LSarcolysine hydrochloride",UNII-1VXP4V453T,UNII1VXP4V453T,1VXP4V453T,"Phenylalanine
 mustard hydrochloride","L-Phenylalanine mustard hydrochloride","LPhenylalanine mustard hydrochloride","148-82-3 (HCl)","148823 (HCl)",T1538,8806,"NSC 8806",Melphalan}

> <pdid>
PD001871

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{9927978,24832839}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 64 71  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1267   -3.0420    0.0000 C   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 36 34  1  1
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  1
 45 46  1  0
 44 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 52  1  6
 53 28  1  0
 53 36  1  0
 53 54  1  0
 54 44  1  0
 54 50  1  6
 37 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
  8 59  1  0
 59  3  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33397

> <plate>
NCI_AODXI_1

> <well>
M07

> <supplier_cmpd_name>
Vinblastine sulfate

> <ctcr_id>
5325

> <supplier_cmpd_id>
Vinblastine sulfate

> <smiles>
CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{LMNA,KMT2A,MEN1,GMNN,RECQL,BLM,MAPT,NPSR1,PMP22,MTOR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PSMB1,PSMB2,ABCB1A,PSMB5,ABCC4,BETA-TUBULIN,SLC
O1B1,MAOB,CYP3A4,ABCB1,SLCO1B3,RORC,ALOX15,KDM4E,HIF1A,HTT,ABCB1B,ABCC2,TBXAS1,ABCB11,ABCC1,TUBB5,JUN,NR5A1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Unclassified protein",Enzyme,"Other cytosolic protein","Membrane receptor",Reader,"Family A G protein-coupled receptor",Kinase,Bromodomain,"Peptide rec
eptor (family A GPCR)","Protein Kinase","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase 
FRAP subfamily","Structural protein",Transporter,"Transcription factor",Protease,"Primary active transporter","Electrochemical transporter",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Eraser,"
Threonine protease","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 5","Nucle
ar hormone receptor subfamily 5","Threonine protease PBT clan","ABCB subfamily","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 3A","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 5 group A","Threonine protease T1A subfamily","Cytochrome P450 3A4","Nucl
ear hormone receptor subfamily 1 group F member 3","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 5 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily",Transporters
,"Other protein targets","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Catecholamine turnover","Cytochrome P450","Nuclear hormone recepto
rs","Eicosanoid turnover","Chromatin modifying enzymes",Tubulins,"PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP3 family"
,"1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases",CYP5,"CYP7 and CYP8 families","5A. Fushi tarazu F1-like receptors","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Neuronal System",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Infecti
ous disease","Nervous system development","RNA Polymerase II Transcription","M Phase","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Neurotransmitter receptors and postsynaptic sig
nal transmission","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","G1/S Transition","HDR throug
h Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional Regulation by TP53"
,"Mitotic Anaphase","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania par
asite infection","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulati
on of TP53 Degradation",Hemostasis,Metabolism,"Cellular responses to external stimuli","Immune System","Metabolism of proteins","Platelet activation","signaling and aggregation","Metabolism of lipids"
,"Biological oxidations","Abacavir transport and metabolism","Cellular responses to stress","Disorders of transmembrane transporters","Innate Immune System","Post-translational protein modification","
Regulation of mitotic cell cycle","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)","Abacavir transmembrane transport","Cellular response to hypoxia","ABC transporter disorders","Fatty acid metabolism","Mitotic G2-G2/M phases","Toll-like Receptor Cascades",SUMOylation,"APC/C
-mediated degradation of cell cycle proteins","Platelet degranulation","Bile acid and bile salt metabolism","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by 
RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Defective ABCC2 causes DJS","Cytochrome P450
 - arranged by substrate type","Arachidonic acid metabolism","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","SUMO E3 ligases SUMOylate target proteins","Activation of APC/C and APC/C:Cdc20 me
diated degradation of mitotic proteins","Recycling of bile acids and salts","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","RUNX3 Regulates Immun
e Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of MECP2 expression and activity",Eicosanoids,"Synthesis of bile acids and bile salts","Synthesis of Leukotrienes (LT) and Eoxi
ns (EX)","Centrosome maturation","MyD88 cascade initiated on plasma membrane","SUMOylation of intracellular receptors","APC/C:Cdc20 mediated degradation of mitotic proteins","Biosynthesis of maresin-l
ike SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Loss of proteins required for interphase microtubule organiz
ation from the centrosome","MAP kinase activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","MAP
K targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{JUN,TUBA1A,TUBB,TUBD1,TUBE1,TUBG1}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{"Vinblastine sulfate","vincaleukoblastine,sulfate(1:1)",143-67-9,143679,1212440-53-3,1212440533,SR-05000001738,SR05000001738,MFCD08706468,SPECTRUM1500611,HMS2092C18,Pharmakon1600-01500611,Pharmakon16
0001500611,CCG-39040,CCG39040,NSC757384,NSC-757384,SR-05000001738-1,SR050000017381,SR-05000001738-2,SR050000017382,T1668,1500611,"VINBLASTINE SULFATE"}

> <pdid>
PD006244

> <targets>
{}

> <classes>
{antineoplastic,"spindle poison"}

> <pubchem_cids>
{9962911}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 20 19  0  0  0  0            999 V2000
    7.5987    1.5801    0.0000 H   0  3
    5.0987    1.5801    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 11  1  0
 18 19  1  0
 18 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
NCI_AOD_11

> <id>
33398

> <plate>
NCI_AODXI_1

> <well>
O07

> <supplier_cmpd_name>
Gemcitabine hydrochloride

> <ctcr_id>
3006

> <supplier_cmpd_id>
Gemcitabine hydrochloride

> <smiles>
[H+].[Cl-].NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2(F)F

> <pd_targets>
{REP,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B,TYMS,CMPK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","1.17.4.1 Ribonucleoside-diphosphate reductases","2.1.1.- Methyltransferases","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Metabolism of nucleotides","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphospha
tes","SARS-CoV-1 Infection","G1/S Transition","SARS-CoV-1 Genome Replication and Transcription","G1/S-Specific Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CMPK1,RRM1,RRM2,TYMS}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{122111-05-1,122111051,MFCD01735988,NSC-613327,NSC613327,SCHEMBL6685259,CHEMBL1982111,"1'-Epi Gemcitabine (hydrochloride)","1'Epi Gemcitabine (hydrochloride)",CG0033,AKOS015895121,MCULE-7666376311,MCU
LE7666376311,"Gemcitabine (alpha-Isomer) Hydrochloride","Gemcitabine (alphaIsomer) Hydrochloride",AK-94770,AK94770,SY014538,FT-0626640,FT0626640,FT-0667898,FT0667898,A804,613327,"NSC 613327","Gemcitab
ine hydrochloride"}

> <pdid>
PD003524

> <targets>
{}

> <classes>
{Antimetabolite}

> <pubchem_cids>
{356653,75069226}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 24 24  0  0  0  0            999 V2000
    9.5629   -0.4995    0.0000 Cl  0  0
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0575   -4.4127    0.0000 O   0  0
    7.0625   -7.0106    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 Cl  0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33399

> <plate>
NCI_AODXI_1

> <well>
A08

> <supplier_cmpd_name>
Bendamustine hydrochloride

> <ctcr_id>
4363

> <supplier_cmpd_id>
Bendamustine hydrochloride

> <smiles>
Cl.Cn1c(CCCC(O)=O)nc2cc(ccc12)N(CCCl)CCCl

> <pd_targets>
{HDAC1,HDAC6,HDAC10,HDAC2,HDAC8,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second me
ssengers",Mitotic,"Disorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","M Phase","Pervasive developmental disorders","Transcriptional regulation by
 RUNX2","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone 
development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity","Mitotic Anaphase","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{"Bendamustine hydrochloride",3543-75-7,3543757,"Bendamustine HCl",Treanda,Ribomustin,Cytostasan,"Bendamustin hydrochloride",SDX-105,SDX105,"IMET 3393",Treakisym,"SyB L-0501","SyB L0501","Bendamustine
 (hydrochloride)",Bendeka,UNII-981Y8SX18M,UNII981Y8SX18M,"SDX 105",3,T0095,138783,S1212,"NSC 138783","Bendamustine HCl","bendamustine hydrochloride"}

> <pdid>
PD003516

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{77082,46863991}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 32 34  0  0  0  0            999 V2000
    5.0536    0.7860    0.0000 Cl  0  0
    7.6994    4.5206    0.0000 C   0  0
    6.1994    4.5163    0.0000 N   0  0
    5.3212    3.3003    0.0000 N   0  0
    3.8941    3.7597    0.0000 C   0  0
    2.5972    3.0060    0.0000 C   0  0
    1.2961    3.7523    0.0000 C   0  0
    1.2918    5.2523    0.0000 C   0  0
    2.5887    6.0060    0.0000 C   0  0
    3.8898    5.2597    0.0000 C   0  0
    5.3143    5.7273    0.0000 C   0  0
    5.7736    7.1552    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -0.0014    1.5008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -5.1592   -3.0180    0.0000 C   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -3.8861    0.7409    0.0000 C   0  0
   -2.5708   -1.5004    0.0000 S   0  0
   -1.2773   -0.7410    0.0000 N   0  0
   -2.5595   -3.0004    0.0000 O   0  0
   -1.2663   -2.2408    0.0000 O   0  0
   -2.6005    2.9949    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 19 32  2  0
 32 15  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33400

> <plate>
NCI_AODXI_1

> <well>
C08

> <supplier_cmpd_name>
Pazopanib hydrochloride

> <ctcr_id>
5557

> <supplier_cmpd_id>
Pazopanib hydrochloride

> <smiles>
Cl.Cn1nc2cc(ccc2c1C)N(C)c3ccnc(Nc4ccc(C)c(c4)[S](N)(=O)=O)n3

> <pd_targets>
{RET,ABL1,ABL2,JAK3,MAPK10,DDR2,LCK,EIF2AK2,PTK6,RAF1,MAP4K2,FGR,FYN,MYLK2,ROS1,STK36,PLK4,MAP2K4,EPHB6,FGFR3,MAP3K11,TXK,LIMK1,MAP3K10,CAMK1G,LIMK2,STK10,KIT,FLT4,FGFR1,FLT1,CDK16,PDGFRB,FRK,TNIK,MAP
K8,NEK2,DDR1,TGFBR2,KDR,MAP4K1,MAP4K3,BMP2K,MAP2K6,CDK11A,MAP3K9,LYN,FLT3,PI4KB,RIPK1,BLK,AURKC,SIK1,TIE1,ACHE,IGF1R,JAK2,GAK,RIOK2,ALK,FER,FGFR2,RIPK2,BRAF,CAMK1,NLK,TTK,PDGFRA,AAK1,ACVR2B,FGFR4,YES1
,MAP3K2,SYK,PTK2,EGFR,CSF1R,CDPK1,MERTK,STK16,MAP4K4,MAP4K5,CDK11B,PIP5K1C,PIP4K2C,MAP3K19,IRAK3,MET,BMPR1B,CDK7,TNK1,TAOK3,TAOK2,MAPK9,FES,HCK,TAOK1,LTK,IRAK1,TYK2,AURKA,TEK,MARK3,AURKB,MAP3K1,MAP2K5
,SRC,SRMS,SIK2,SLK,TNK2,NEK5,ABCB11,ABCC4,ITK,FGF1,SH2B3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Secreted protein",Kinase,Transferase,Hydrolase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","CMGC protein 
kinase group","Other protein kinase group","TKL protein kinase group","STE protein kinase group","CAMK protein kinase group","Atypical protein kinase group","ABCB subfamily","ABCC subfamily","Tyrosine
 protein kinase Ret family","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase S
rc family","Other protein kinase PEK family","TKL protein kinase RAF family","STE protein kinase STE20 family","CAMK protein kinase MLCK family","Tyrosine protein kinase Sev family","Other protein kin
ase ULK family","Other protein kinase PLK family","STE protein kinase STE7 family","Tyrosine protein kinase FGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Tec family","TKL prote
in kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other protein kinase NEK famil
y","TKL protein kinase STKR family","Other protein kinase NAK family","TKL protein kinase RIPK family","Other protein kinase AUR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase I
nsR family","Atypical protein kinase RIO family","Tyrosine protein kinase Fer family","Other protein kinase TTK family","STE protein kinase STE11 family","Tyrosine protein kinase Syk family","Tyrosine
 protein kinase Fak family","Tyrosine protein kinase Axl family","TKL protein kinase IRAK family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Alk
 family","CMGC protein kinase JNK subfamily","Other protein kinase PKR","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","TKL protein kinase MLK subfamily","TKL protein kinase LIMK su
bfamily","STE protein kinase SLK subfamily","CMGC protein kinase TAIRE subfamily","STE protein kinase MSN subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase PITSLRE subfamily",
"CAMK protein kinase QIK subfamily","Atypical protein kinase RIO2 subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","STE protein kinase MEKK2","CMGC protein kin
ase CDK7 subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MARK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Acetylcholine turnover","ATP-binding cassette transporter family","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases",Atypical,"ABCB subfamily","ABCC subfamily
","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","Myosin Light Chain Kinase (MLCK) family","STE7 family","CA
MK1 family","Cyclin-dependent kinase (CDK) family","1-phosphatidylinositol 4-kinase family","CAMK-like (CAMKL) family","RIO family","STE11 family","Type I PIP kinases (1-phosphatidylinositol-4-phospha
te 5-kinase family)","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","PEK family",
"RAF family","KHS subfamily","Unc-51-like kinase (ULK) family","Polo-like kinase (PLK) family","Mixed Lineage Kinase (MLK) family","LIM domain kinase (LISK) family","SLK subfamily","TAIRE subfamily","
MSN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor serine/threonine kinase (RSTK) family","Numb-associated kinase (NAK) family","PITSLRE subfamily","Receptor intera
cting protein kinase (RIPK) family","Aurora kinase (Aur) family","QIK subfamily","RIO2 subfamily","nmo subfamily","TTK family","NAK family","STE20 subfamily","Interleukin-1 receptor-associated kinase 
(IRAK) family","CDK7 subfamily","TAO subfamily","MARK subfamily","Type XIV RTKs: RET","Abl family","Janus kinase (JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Other PEK 
family kinases","Type XVII RTKs: ROS receptors","Type XIII RTKs: Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","Tec family","LIMK subfamily","Ty
pe III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II receptor serine/threonine kinases","Type XII RTKs: TIE family of 
angiopoietin receptors","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fer family","Syk family","Fak family","Type XI RTKs: TAM (TYRO3-","AXL
- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I receptor serine/threonine kinases","Ack family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Immune System","Extracellular matrix organization","Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Gene expression (Transcription)",Metab
olism,"Circadian Clock","Vesicle-mediated transport","Metabolism of RNA","Neuronal System",Hemostasis,"Nervous system development","Infectious disease","Cytokine Signaling in Immune system","Innate Im
mune System","Non-integrin membrane-ECM interactions",Mitotic,"MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor
 Tyrosine Kinases","Intracellular signaling by second messengers","Cellular responses to stress","RNA Polymerase II Transcription","Metabolism of lipids","Membrane Trafficking","rRNA processing","Tran
smission across Chemical Synapses","Signaling by WNT","Signaling by NODAL","Cell surface interactions at the vascular wall","Signaling by TGFB family members","Signaling by Non-Receptor Tyrosine Kinas
es","Platelet activation","signaling and aggregation","Adaptive Immune System","Axon guidance","Leishmania infection","Signaling by Interleukins","Toll-like Receptor Cascades","HIV Infection","Influen
za Infection","Mitotic G1 phase and G1/S transition","MAPK1/MAPK3 signaling","Mitotic G2-G2/M phases","Signaling by FGFR in disease","Oncogenic MAPK signaling","Fc epsilon receptor (FCERI) signaling",
"Neutrophil degranulation","Signaling by KIT in disease","Signaling by VEGF","PIP3 activates AKT signaling","Cellular Senescence","Regulation of mitotic cell cycle","Signaling by TGF-beta Receptor Com
plex in Cancer","Generic Transcription Pathway","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","trans-Golgi Network Vesic
le Budding","rRNA processing in the nucleus and cytosol","Signaling by SCF-KIT","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Beta-catenin independent WNT sig
naling","Signaling by PDGFR in disease","Clathrin-mediated endocytosis","Regulation of signaling by NODAL","Signaling by FGFR","Signaling by BMP","M Phase","Interferon Signaling","Signaling by PTK6","
Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","TCR signaling","FLT3 Signaling","RET signaling","Parasite infection","Signaling by ROBO receptors","Interleukin-2 family signali
ng","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","NS1 Mediated Effects on Host Pathways","G1 Phase","RAF/MAP kinase cascade","Leishmania parasite growth and survival","G2/M
 Transition","EPH-Ephrin signaling","Signaling by FGFR3 in disease","Signaling by RAS mutants","FCERI mediated Ca+2 mobilization","Semaphorin interactions","Drug resistance of KIT mutants","VEGF ligan
d-receptor interactions","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","PTEN Regulation","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle
 proteins","Loss of Function of SMAD2/3 in Cancer","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","PI Metabolism","Toll Like Receptor 4 (TLR4) Cascad
e","Transcriptional regulation by RUNX1","Glycerophospholipid biosynthesis","IGF1R signaling cascade","Golgi Associated Vesicle Biogenesis","Major pathway of rRNA processing in the nucleolus and cytos
ol","Signaling by FGFR2 in disease","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","Ca2+ pathway","Drug resistance of PDGFR mutants","Cargo recognition for clathrin
-mediated endocytosis","Signaling by FGFR4","Transcriptional Regulation by VENTX","Toll Like Receptor 2 (TLR2) Cascade","HIV Life Cycle","Mitotic Metaphase and Anaphase","Interferon alpha/beta signali
ng","PTK6 Down-Regulation","Bile acid and bile salt metabolism","Platelet degranulation","Generation of second messenger molecules","Negative regulation of FLT3","Leishmania phagocytosis","Role of ABL
 in ROBO-SLIT signaling","Interleukin-15 signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Inhibition of PKR","Cyclin D associate
d events in G1","Negative regulation of MAPK pathway","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","EPHB-mediated forward signaling","Signaling by FGFR3
 point mutants in cancer","Signaling downstream of RAS mutants","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant 
receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SMAD2/
3 Phosphorylation Motif Mutants in Cancer","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-mediated signalling","Synthesis of PIPs at the Golgi membrane","MyD88-independent TLR
4 cascade","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PC","IRS-related events triggered by IGF1R","FGFR2 mutant receptor activation","Signalling to ERKs","Post NM
DA receptor activation events","Imatinib-resistant PDGFR mutants","Downstream signaling of activated FGFR4","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Toll Like Receptor TLR6
:TLR2 Cascade","Late Phase of HIV Life Cycle","CRMPs in Sema3A signaling","Mitotic Anaphase","Regulation of IFNA signaling","Signalling to ERK5","Synthesis of bile acids and bile salts","FCGR3A-mediat
ed phagocytosis","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Negative feedback regulation of MAPK pathway","FCGR3A-mediate
d IL10 synthesis","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","FGFR3 mutant receptor activation","Sema4D induced cell migratio
n and growth-cone collapse","Signaling by activated point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","Recruitment of mit
otic centrosome proteins and complexes","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activated point mutants of FGFR2","Prolonged ERK activation events","Activation of RAC1 downstream of NMD
ARs","FRS-mediated FGFR4 signaling","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Separation 
of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events med
iated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Signaling by act
ivated point mutants of FGFR3","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","PI5P Regulates TP53 Acetylation","IKK complex recruitment medi
ated by RIP1","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation","HIV Transcription Elongation","p38MAPK events","Activation of the AP-1 family of transcription factors","APC-Cdc
20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,FGF1,FGFR1,FGFR3,FLT1,FLT4,ITK,KDR,KIT,PDGFRA,PDGFRB,SH2B3}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{AKOS015918055,"Pazopanib hydrochloride",635702-64-6,635702646,"635702 64 6","pazopanib HCl",Votrient,"Pazopanib (Hydrochloride)",UNII-33Y9ANM545,UNII33Y9ANM545,"UNII 33Y9ANM545","Pazopanib HCl (GW786
034 HCl)",GW786034B,pazopanib,737754,S1035,"NSC 737754","Pazopanib Hydrochloride"}

> <pdid>
PD003339

> <targets>
{VEGFR,VEGFR-PDGFR,Autophagy,c-Kit,FGFR,PDGFR,c-Fms}

> <classes>
{Tyrosine kinase inhibitor,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46864002,11525740}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 16 16  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 Br  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33401

> <plate>
NCI_AODXI_1

> <well>
E08

> <supplier_cmpd_name>
Pipobroman

> <ctcr_id>
668

> <supplier_cmpd_id>
Pipobroman

> <smiles>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <pd_targets>
{HSD17B10,KDM4E,LMNA,HPGD,ALDH1A1,KMT2A,MEN1,TDP1,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,Eraser,Protease,Reader,Hydrolase,"Cytochrome P450","Lysine demethylase","Cysteine protease",Bromodomain,"Cytochrome P450 family 3"
,"Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","DNA Repair","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","Biological oxidations","DNA Double-Strand Break Repair","Branched-chain amino acid cat
abolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Mitotic Metaphase and Anaphase","Biosynthe
sis of DHA-derived SPMs","Ethanol oxidation","Mitotic Anaphase","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{pipobroman,54-91-1,54911,Vercyte,Amedel,"1,1'-(Piperazine-1,4-diyl)bis(3-bromopropan-1-one)","1,1'(Piperazine1,4diyl)bis(3bromopropan1one)",Pipobromanum,"1,4-Bis(3-bromopropionyl)piperazine","1,4Bis(
3bromopropionyl)piperazine",A-8103,A8103,"Piperazine, 1,4-bis(3-bromo-1-oxopropyl)-","Piperazine, 1,4bis(3bromo1oxopropyl)","N,N-Bis-(3-bromopropionyl)-piperazine","N,NBis(3bromopropionyl)piperazine",
NSC-25154,NSC25154,"A 18",T4570,25154,1503393,"NSC 25154",Pipobroman,PIPOBROMAN}

> <pdid>
PD000989

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{4842}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 20 21  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  5  9  1  6
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33402

> <plate>
NCI_AODXI_1

> <well>
G08

> <supplier_cmpd_name>
Trifluridine

> <ctcr_id>
6127

> <supplier_cmpd_id>
Trifluridine

> <smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F

> <pd_targets>
{ALOX12,TMK,LMNA,UL23,AMPC,LMP1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein",Transferase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","2.1.1.- Methyltransferases",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Biosynthesis of DPA-derived SPMs",
"Mitotic Metaphase and Anaphase","G1/S Transition","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","G1/S-Specific Transcription","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{RESTW105,Trifluridine,TRIFLUOROTHYMIDINE,70-00-8,70008,Viroptic,5-Trifluorothymidine,5Trifluorothymidine,Trifluoromethyldeoxyuridine,Trifluridina,Virophta,F3TDR,Trifluridinum,5-(Trifluoromethyl)deoxy
uridine,5(Trifluoromethyl)deoxyuridine,5-Trifluoromethyl-2-deoxyuridine,5Trifluoromethyl2deoxyuridine,"Trifluorothymine deoxyriboside",F3DTh,75520,Prestw-1056}

> <pdid>
PD001241

> <targets>
{HSV,Nucleoside Antimetabolite/Analog,Thymidylate Synthase}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6256}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 31 35  0  0  1  0            999 V2000
    3.9075   -3.7444    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    8.9127   -0.4902    0.0000 N   0  0
    8.3026    0.8801    0.0000 C   0  0
    6.8108    0.7233    0.0000 N   0  0
    6.4994   -0.7432    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 13  9  2  0
  3 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33403

> <plate>
NCI_AODXI_1

> <well>
I08

> <supplier_cmpd_name>
Idelalisib

> <ctcr_id>
7581

> <supplier_cmpd_id>
Idelalisib

> <smiles>
CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5

> <pd_targets>
{PIK3C3,PIK3CD,PIK3CG,PIK3CB,PIK3CA,PIK3R1,PRKDC,PIK3R2}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"Phosphatidylinositol 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","Diseases of signal transduction by grow
th factor receptors and second messengers","Innate Immune System","Signaling by Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Signaling by FGFR in disease","Cytosolic sensor
s of pathogen-associated DNA","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Signaling by FGFR1 in disease","STING mediated induction of host
 immune responses","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","IRF3-mediated induction of type I IFN",
"PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AL101 (IDELALISIB",GS-1101,GS1101,SCHEMBL356400,Idelalisib,870281-82-6,870281826,CAL-101,CAL101,Zydelig,"CAL 101",1146702-54-6,1146702546,UNII-YG57I8T5M0,UNIIYG57I8T5M0,"CAL-101 (Idelalisib, GS-1101
)","CAL101 (Idelalisib, GS1101)","Idelalisib (CAL-101)","Idelalisib (CAL101)","GS 1101",(S)-2-(1-(9H-purin-6-ylamino)propyl)-5-fluoro-3-phenylquinaz,(S)2(1(9Hpurin6ylamino)propyl)5fluoro3phenylquinaz,
T1894,759224,S2226,SY-CAL101}

> <pdid>
PD003400

> <targets>
{PI3K-delta,PI3K}

> <classes>
{}

> <pubchem_cids>
{11625818}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 37 40  0  0  0  0            999 V2000
   -8.9814   -2.9992    0.0000 C   0  0
   -7.5416   -3.4196    0.0000 O   0  0
   -7.1846   -4.8774    0.0000 C   0  0
   -8.2701   -5.9126    0.0000 C   0  0
   -7.9164   -7.3703    0.0000 C   0  0
   -9.0046   -8.4038    0.0000 N   0  0
   -8.6534   -9.8621    0.0000 C   0  0
  -10.4441   -7.9791    0.0000 C   0  0
  -11.5323   -9.0126    0.0000 C   0  0
  -12.9718   -8.5878    0.0000 N   0  0
  -14.0594   -9.6208    0.0000 C   0  0
  -13.3230   -7.1295    0.0000 C   0  0
   -6.4771   -7.7928    0.0000 C   0  0
   -6.1201   -9.2506    0.0000 N   0  0
   -4.6795   -9.6712    0.0000 C   0  0
   -3.5958   -8.6341    0.0000 O   0  0
   -4.3225  -11.1290    0.0000 C   0  0
   -2.8827  -11.5494    0.0000 C   0  0
   -5.3916   -6.7576    0.0000 C   0  0
   -5.7452   -5.2998    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 13 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 28  1  0
 37 32  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33404

> <plate>
NCI_AODXI_1

> <well>
K08

> <supplier_cmpd_name>
Osimertinib

> <ctcr_id>
8367

> <supplier_cmpd_id>
Osimertinib

> <smiles>
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34

> <pd_targets>
{EGFR,INSR,KCNH2,GSC2,CTSC,ERBB2,ERBB3,ERBB4,REP,ALK,EML4}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel",Transferase,Protease,"Protein Kinase","Potassium channels","Cysteine protease","TK protein kinase group","Voltage-gated potassium channel","Cys
teine protease CA clan","TKL protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase InsR family","Cysteine protease C1A family","TKL protein kinase STKR family","TKL prot
ein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","Voltage-gated ion channels","Peptidases and proteinases","Anti-infective targets","Receptor kinases","Potassium channel
s","CA: Cysteine (C) Peptidases","Viral protein targets","TK: Tyrosine kinase","Voltage-gated potassium channels","C1: Papain","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)","Type I R
TKs: ErbB (epidermal growth factor) receptor family","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Metabolism of proteins",Disease,"Signaling by GPCR","Intracellular signaling by second messengers","Cardiac conduction","Post-translational protein modific
ation","Infectious disease","GPCR downstream signalling","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Asparagine N-linked glycosylation","SARS-CoV Infections","G alpha (q) signalli
ng events","Negative regulation of the PI3K/AKT network","Transport to the Golgi and subsequent modification","SARS-CoV-2 Infection","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and I
ER3 Regulate PI3K/AKT Signaling","ER to Golgi Anterograde Transport","SARS-CoV-2 Genome Replication and Transcription","EGFR Transactivation by Gastrin","Cargo concentration in the ER","Replication of
 the SARS-CoV-2 genome"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{AZD-9291,AZD9291,1421373-65-0,1421373650,Mereletinib,"AZD 9291",Tagrisso,UNII-3C06JJ0Z2O,UNII3C06JJ0Z2O,"Osimertinib free base",3C06JJ0Z2O,"1421373-65-0 (free base)","1421373650 (free base)","Merelet
inib (INN)","Osimertinib (USAN)",osimertinibum,Tube720,"Osimertinib; AZD 9291",Osimertinib;,T3634,T2490,779217,"Osimertinib mesylate",Osimertinib}

> <pdid>
PD009249

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71496458}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 35  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4856   -5.2687    0.0000 F   0  0
   -5.1778   -7.5134    0.0000 F   0  0
   -6.4795   -6.7685    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5940    6.0054    0.0000 C   0  0
    3.8947    5.2583    0.0000 F   0  0
    2.5911    7.5054    0.0000 F   0  0
    3.8915    6.7581    0.0000 F   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  2 33  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33405

> <plate>
NCI_AODXI_1

> <well>
M08

> <supplier_cmpd_name>
Enasidenib

> <ctcr_id>
11315

> <supplier_cmpd_id>
Enasidenib

> <smiles>
CC(C)(CNc1nc(nc(n1)Nc1cc(ncc1)C(F)(F)F)c1nc(ccc1)C(F)(F)F)O

> <pd_targets>
{IDH2,IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of vitamins and cofactors","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of cofactors","Citric 
acid cycle (TCA cycle)","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Enasidenib,1446502-11-9,1446502119,AG-221,AG221,"CC-90007 Free Base","CC90007 Free Base",IDHIFA,"AG-221 (Enasidenib)","AG221 (Enasidenib)","Enasidenib (AG-221)","Enasidenib (AG221)",UNII-3T1SS4E7AG,U
NII3T1SS4E7AG,"AG 221",CC-90007,CC90007,3T1SS4E7AG,"1446502-11-9 (free base)","1446502119 (free base)","Enasidenib (INN)",enasidenibum,AG-221(Enasidenib),AG221(Enasidenib),"AG-221; Ena","AG221; Ena",T
2346}

> <pdid>
PD012421

> <targets>
{IDH2,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{89683805}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 35 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -4.0238   -1.0365    0.0000 N   0  0
   -4.9055   -2.2500    0.0000 C   0  0
   -4.0238   -3.4635    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 N   0  0
    0.0080  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 N   0  0
   -1.2911   -8.2503    0.0000 C   0  0
    0.0081  -12.0003    0.0000 N   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 N   0  0
    5.1894    7.5110    0.0000 C   0  0
    6.4884    8.2610    0.0000 C   0  0
    7.7875    7.5110    0.0000 O   0  0
    7.7875    6.0110    0.0000 C   0  0
    6.4885    5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 11  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33406

> <plate>
NCI_AODXI_1

> <well>
O08

> <supplier_cmpd_name>
Copanlisib tris-HCl

> <ctcr_id>
11342

> <supplier_cmpd_id>
Copanlisib tris-HCl

> <smiles>
COc1c(ccc2c1nc(n1c2=NCC1)NC(=O)c1cnc(nc1)N)OCCCN1CCOCC1

> <pd_targets>
{PIK3CB,PIK3R1,PIK3CD,PIK3CG,MTOR,PIK3CA}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Cytokine Signaling in Immune system","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","RNA P
olymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Interleukins","Phospholipid metabolism","Signaling by Insulin receptor","Ge
neric Transcription Pathway","Signaling by FGFR in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Insulin receptor signalling cascade","Transcriptional Regulation by TP53
","Signaling by FGFR1 in disease","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","IRS-mediated signalling","Regulation of TP53 Activity","FGFR1 mutant receptor activat
ion","PI3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{Copanlisib,1032568-63-0,1032568630,"BAY 80-6946","BAY 806946",Aliqopa,BAY80-6946,BAY806946,BAY-80-6946,UNII-WI6V529FZ9,UNIIWI6V529FZ9,"Copanlisib free base","BAY 80-6946 (Copanlisib)","BAY 806946 (Co
panlisib)",WI6V529FZ9,"1032568-63-0 (free base)","1032568630 (free base)","Copanlisib (BAY 80-6946)","Copanlisib (BAY 806946)","Copanlisib tris-HCl","Copanlisib trisHCl","Copanlisib (USAN/INN)",T6322}

> <pdid>
PD012595

> <targets>
{PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{135565596}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 36  0  0  0  0            999 V2000
    7.0503  -11.0244    0.0000 C   0  0
    5.5827  -10.7143    0.0000 C   0  0
    5.1163   -9.2878    0.0000 C   0  0
    3.6479   -8.9775    0.0000 S   0  0
    2.6459  -10.0938    0.0000 O   0  0
    4.1134  -10.4035    0.0000 O   0  0
    3.1815   -7.5510    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 F   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2449   -4.6977    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 13 32  2  0
 32  8  1  0
 32 33  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33407

> <plate>
NCI_AODXI_1

> <well>
A09

> <supplier_cmpd_name>
Vemurafenib

> <ctcr_id>
503

> <supplier_cmpd_id>
Vemurafenib

> <smiles>
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4)c1F

> <pd_targets>
{BRAF,MAP2K1,MAP2K2,ARAF,CHRM1,RAF1,KDR,CHRM3,MAP3K20,CHRM2,FECH,KRAS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein",Kinase,"Family A G protein-coupled receptor","Protein Kinase","Small molecule receptor (family A GPCR)","TKL protein kinase group","STE protein kinas
e group","Monoamine receptor","TK protein kinase group","TKL protein kinase RAF family","STE protein kinase STE7 family","Acetylcholine receptor","Tyrosine protein kinase VEGFR family","TKL protein ki
nase MLK family","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","G protein-coupled receptors","3.6.5.2 Small monomeric GTPases","Receptor kinases","Acetylcholine receptors (muscarinic)","RAS subfamily","TKL: Tyrosine kinase
-like","TK: Tyrosine kinase","RAF family","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamil
y"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GP
CR","MAPK family signaling cascades","Metabolism of porphyrins","Transmission across Chemical Synapses","Signaling by NTRKs","Oncogenic MAPK signaling","GPCR ligand binding","MAPK1/MAPK3 signaling","S
ignaling by VEGF","Heme biosynthesis","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRK1 (TRKA)","Signaling by RAS mutants","Class A/1 (Rhodopsin-like receptors)","R
AF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","Signalling to ERKs","Signaling downstream of RAS mutants","Amine ligand-binding receptors","Negati
ve regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Prolonged ERK activation events","Muscarinic acetylcholine receptors","Negative feedback reg
ulation of MAPK pathway","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{Vemurafenib,918504-65-1,918504651,PLX4032,Zelboraf,1029872-54-5,1029872545,PLX-4032,RG7204,"PLX 4032","RG 7204","Vemurafenib (PLX4032, RG7204)",RO5185426,"RO 5185426",UNII-207SMY3FQT,UNII207SMY3FQT,"
Vemurafenib (PLX4032)",RG-7204,207SMY3FQT,CHEBI:63637,MFCD18074504,NSC761431,Ve,T2382,761431,S1267,"NSC 761431",vemurafenib}

> <pdid>
PD003414

> <targets>
{Raf,"B-RafV600E kinase Inhibitor",Autophagy}

> <classes>
{BRAF inhibitor,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{42611257}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 N   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1309    6.3335    0.0000 C   0  0
   -3.7380    4.9609    0.0000 C   0  0
   -2.8530    3.7498    0.0000 O   0  0
   -5.2301    4.7995    0.0000 N   0  0
   -5.8373    3.4270    0.0000 N   0  0
   -7.3294    3.2656    0.0000 C   0  0
   -7.9382    1.8947    0.0000 C   0  0
   -9.4299    1.7364    0.0000 N   0  0
  -10.3127    2.9490    0.0000 C   0  0
   -9.7040    4.3199    0.0000 C   0  0
   -8.2124    4.4782    0.0000 N   0  0
   -1.2149    3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 18 31  1  0
 31 15  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33408

> <plate>
NCI_AODXI_1

> <well>
B09

> <supplier_cmpd_name>
Selinexor

> <ctcr_id>
7874

> <supplier_cmpd_id>
Selinexor

> <smiles>
FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(\C=C/C(=O)NNc3cnccn3)n2

> <pd_targets>
{XPO1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Nuclear export proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
{XPO1}

> <broad_moa>
{"exportin antagonist"}

> <synonyms>
{Selinexor,KPT-330,KPT330,1393477-72-9,1393477729,Xpovio,"Selinexor HCl",UNII-31TZ62FO8F,UNII31TZ62FO8F,"Selinexor free base","KPT 330",31TZ62FO8F,"1393477-72-9 (free base)","1393477729 (free base)","
Selinexor (KPT-330)","Selinexor (KPT330)","Selinexor (USAN:INN)",KPT330;Selinexor,"Xpovio (TN)",Tube706,KPT-330(Selinexor),KPT330(Selinexor),S,T1844,T6106,S7252}

> <pdid>
PD010381

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71481097}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 68 71  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1455    9.0106    0.0000 O   0  0
    7.5532    8.4901    0.0000 C   0  0
    8.7084    9.4481    0.0000 C   0  0
   10.1153    8.9279    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 46  1  0
 51 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 16  1  0
 44 67  1  0
 67 68  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33409

> <plate>
NCI_AODXI_1

> <well>
C09

> <supplier_cmpd_name>
Everolimus

> <ctcr_id>
1570

> <supplier_cmpd_id>
Everolimus

> <smiles>
COC1CC(CCC1OCCO)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{MTOR,ABCC3,ABCB11,ABCC2,ABCC4,KCNE1,KCNQ1,FKBP1A}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel",Kinase,"Primary active transporter","Voltage-gated ion channel",Isomerase,"Protein Kinase","ATP-binding cassette","Potassium channels","Atypical protein kinase group"
,"ABCC subfamily","ABCB subfamily","Voltage-gated potassium channel","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Peptidyl-prolyl cis/trans isomerases",Atypical,"ABCC subfamily","ABCB subfamily","Phosphatidyl inositol 3' kinas
e-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,Hemostasis,"RNA Polymerase II Transcription","Metabolism of lipids","Disorders of transmembrane transporters","Platelet activation","signaling and
 aggregation","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Metabolism of steroids","ABC transporter disorders","Response to eleva
ted platelet cytosolic Ca2+","Signaling by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Platelet degranu
lation","Loss of Function of TGFBR1 in Cancer","Regulation of TP53 Activity","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","TGFBR1 LBD Mutants in Cancer","Regulation of 
TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{Everolimus-d4,Everolimusd4,LSM-4258,LSM4258,159351-69-6,159351696,1338452-54-2,1338452542,HMS3672G03,CE0109,FT-0654851,FT0654851,Q27165445,T1784,S1120,Everolimus,Everolimus(RAD001),"Everolimus (RAD00
1)"}

> <pdid>
PD004083

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{53398658}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 39 43  0  0  1  0            999 V2000
    3.8625   -0.7274    0.0000 C   0  0
    2.5629    0.0216    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 N   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -6.4971    0.7566    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -3.8888    5.2533    0.0000 N   0  0
   -2.5868    5.9998    0.0000 C   0  0
   -2.4415    7.4799    0.0000 C   0  0
   -0.9727    7.7844    0.0000 C   0  0
   -0.3557    9.1516    0.0000 C   0  0
   -0.2293    6.4816    0.0000 N   0  0
   -1.2386    5.3719    0.0000 N   0  0
   -2.5965    3.0004    0.0000 N   0  0
    1.2626   -2.2300    0.0000 C   0  0
    2.5617   -2.9798    0.0000 O   0  0
   -0.0368   -2.9810    0.0000 N   0  0
   -0.0372   -4.4818    0.0000 C   0  0  1  0  0  0
    1.2620   -5.2316    0.0000 C   0  0
   -1.3366   -5.2327    0.0000 C   0  0
   -1.3391   -6.7328    0.0000 C   0  0
   -2.6393   -7.4807    0.0000 C   0  0
   -3.9372   -6.7286    0.0000 C   0  0
   -3.9347   -5.2286    0.0000 N   0  0
   -2.6345   -4.4807    0.0000 C   0  0
   -5.2380   -7.4769    0.0000 N   0  0
   -5.3807   -8.9573    0.0000 C   0  0
   -6.8489   -9.2645    0.0000 C   0  0
   -7.4634  -10.6328    0.0000 F   0  0
   -7.5947   -7.9631    0.0000 C   0  0
   -6.5875   -6.8515    0.0000 N   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  1
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 16  2  0
 14 22  2  0
 22  9  1  0
  3 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33410

> <plate>
NCI_AODXI_1

> <well>
D09

> <supplier_cmpd_name>
Pralsetinib

> <ctcr_id>
14943

> <supplier_cmpd_id>
Pralsetinib

> <smiles>
CO[C@@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BLU-667,HY-112301,Pralsetinib,Pralsetinib}

> <pdid>
PD086526

> <targets>
{RET}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
NCI_AOD_11
  SciTegic11012413022D

 31 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3549    3.3660    0.0000 C   0  0
   -8.8221    3.0539    0.0000 C   0  0
   -9.2853    1.6272    0.0000 C   0  0
   -8.2815    0.5127    0.0000 C   0  0
   -6.8143    0.8248    0.0000 C   0  0
  -10.7527    1.3119    0.0000 C   0  0
  -11.7585    2.4247    0.0000 O   0  0
  -11.2142   -0.1162    0.0000 N   0  0
  -12.6815   -0.4315    0.0000 C   0  0  1  0  0  0
  -13.1430   -1.8596    0.0000 C   0  0
  -14.6104   -2.1749    0.0000 C   0  0
  -15.0719   -3.6030    0.0000 C   0  0
  -14.0661   -4.7158    0.0000 O   0  0
  -16.5384   -3.9181    0.0000 O   0  0
  -13.6902    0.6798    0.0000 C   0  0
  -13.2319    2.1081    0.0000 O   0  0
  -15.1564    0.3631    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
  7 28  1  0
 28  4  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31  2  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33411

> <plate>
NCI_AODXI_1

> <well>
E09

> <supplier_cmpd_name>
Pemetrexed

> <ctcr_id>
5317

> <supplier_cmpd_id>
Pemetrexed

> <smiles>
NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 698037",698037,Pemetrexed,"Pemetrexed Disodium"}

> <pdid>

> <targets>
{}

> <classes>
{"dihydrofolate reductase inhibitor"}

> <pubchem_cids>
{446556}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 32 34  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  8  1  0
 32 19  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33412

> <plate>
NCI_AODXI_1

> <well>
G09

> <supplier_cmpd_name>
Mitoxantrone

> <ctcr_id>
6514

> <supplier_cmpd_id>
Mitoxantrone

> <smiles>
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <pd_targets>
{NFKB1,STK33,ALOX15,UBA3,USP2,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPT,ROS1,MAPK1,BLM,NPSR1,MPG,KMT2A,MEN1,KDM4E,L3MBTL1,ALD,TP53,LMNA,RECQL,FTL,POLB,DYRK1A,PIM1,APEX1,RORC,PMP22,NFO,ALDH1A1,TOP2A,CHRM1,SL
CO1B3,BTK,CYP2D6,HIF1A,PKM,CYP1A2,POL,LANA1,THPO,IMPA1,BLA(TEM-2),NSD2,HTT,CYP3A4,PYK,SLC22A1,ABCB1,PAX8,ERBB2,HTR2C,CHRM2,ABCC1,MTOR,KCNH2,CHRM4,SLC22A2,NAE1,FYN,SLC47A2,SLC6A2,SLC47A1,CACNA1C,CACNA1
D,CACNA1F,CACNA1S,ABCG2,EGFR,SLC22A3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Kinase,Oxidoreductase,Ligas
e,Protease,"Family A G protein-coupled receptor",Reader,Eraser,"Nuclear receptor",Hydrolase,Isomerase,"Electrochemical transporter","Cytochrome P450",Writer,Transferase,"Primary active transporter","V
oltage-gated ion channel","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)",Bromodomain,"Lysine demethylase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor su
bfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein methyltransferase","Cytochrome P450 family 3","
ATP-binding cassette","Potassium channels","Voltage-gated calcium channel","CAMK protein kinase group","Cysteine protease CA clan","Other protein kinase group","TK protein kinase group","CMGC protein 
kinase group","Short peptide receptor (family A GPCR)","Jumonji domain-containing","MBT domain","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC21/SLCO family of organic anion 
transporting polypeptides","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SET domain","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","ABCB subfamily","AB
CC subfamily","Atypical protein kinase group","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","SLC06 neurotransmitter transporter family","ABCG subfamily
","CAMK protein kinase unique family","Cysteine protease C19 family","Other protein kinase CK2 family","Tyrosine protein kinase Sev family","CMGC protein kinase MAPK family","Neuropeptide receptor","C
MGC protein kinase DYRK family","CAMK protein kinase PIM family","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Tyrosine protein kinase Tec family","Cytochrome P450 
2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Serotonin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kin
ase ERK1","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzyme
s","Nuclear hormone receptors","DNA topoisomerases","SLC superfamily of solute carriers","Cytochrome P450","2.7.1.40 Pyruvate kinases","Inositol phosphate turnover","ATP-binding cassette transporter f
amily","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"CA: Cysteine (C) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","SLCO family of organ
ic anion transporting polypeptides","CYP2 family: drug metabolising subset","CYP1 family","Inositol monophosphatase","CYP3 family","SLC22 family of organic cation and anion transporters","ABCB subfami
ly","5-Hydroxytryptamine receptors","ABCC subfamily",Atypical,"Potassium channels","SLC47 family of multidrug and toxin extrusion transporters","SLC6 neurotransmitter transporter family","ABCG subfami
ly","CAMK-unique family","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","PIM family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Recept
or tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Type XVII RTKs: ROS receptors","Tec family","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Neuronal System","DNA Repair",Disease,"Cell Cycle","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular r
esponses to external stimuli",Hemostasis,"Transport of small molecules","Muscle contraction","Cytokine Signaling in Immune system","Metabolism of lipids","Innate Immune System","RNA Polymerase II Tran
scription","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Base Excision Repair","Cell Cycle Checkpoints",Mitotic,"Membrane Trafficking","Diseases of sig
nal transduction by growth factor receptors and second messengers","Nervous system development","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Metabolism of carbohydrates"
,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Abacavir transport and metabolism","Cardiac conduction","Disorders of transme
mbrane transporters","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","C-type lectin receptors (CLRs)","Generic Transcription Pathway","Neurotransmitter receptor
s and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Leishmania infection","Base-Excision Repair","AP Site Formation","G1/S DNA Damage Checkpoints","M Phas
e","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","FLT3 signaling in disease","EGR2 and SOX10-mediated initiation of Schwann cell 
myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Metabolism of steroids","Cellular response to hypoxia","Glucose metabolism","Platelet Aggregation (Plug Formation)","Synt
hesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Abacavir transmembrane transport","Axon guidance","Fatty acid metabolism","Phase
 3 - rapid repolarisation","HIV Infection","SLC transporter disorders","GPCR downstream signalling","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","CLEC7A (Dectin-1) signaling","T
ranscriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Leishmania parasite growth and survival",Depurination,"p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX3","Ethanol oxi
dation","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Parasite infection","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypox
ia-inducible Factor Alpha",Glycolysis,"Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Semaphorin interactions","Arachidonic acid m
etabolism","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Dectin-1 m
ediated noncanonical NF-kB signaling","Regulation of TP53 Activity","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","An
ti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Re
pair","STAT5 activation downstream of FLT3 ITD mutants","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Tr
anscription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Recycling of bile acids and salts","Leishmania phagocytosis",Xenobiotics,"Processing of DNA double
-strand break ends","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Organic cation transport","Sema4D in semaphorin signaling","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated ant
i-inflammatory cytokines production","Regulation of TP53 Activity through Methylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","FCGR3A-mediated p
hagocytosis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Sema4D induced cell migration and growth-cone collapse","Seroton
in receptors","Nef and signal transduction","EGFR Transactivation by Gastrin","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous D
NA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{mitoxantrone,65271-80-9,65271809,Mitoxanthrone,Mitozantrone,DHAQ,Dihydroxyanthraquinone,Mitoxantron,Novantrone,Mitoxantrona,Mitoxantronum,"NSC 279836",UNII-BZ114NVM5P,UNIIBZ114NVM5P,DHAD,NSC279836,NS
C-279836,"Mitoxantrone free base",1,4-Bis(2-(2-hydroxyethylamino)e,4Bis(2(2hydroxyethylamino)e,T6588,279836,Mitoxantrone}

> <pdid>
PD004112

> <targets>
{}

> <classes>
{"Topoisomerase Inhibitor"}

> <pubchem_cids>
{4212}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 52 55  0  0  1  0            999 V2000
    2.6304   11.9895    0.0000 C   0  0
    2.6316   10.4895    0.0000 C   0  0
    1.7658    9.9891    0.0000 C   0  0
    3.9315    9.7393    0.0000 C   0  0
    3.9327    8.2384    0.0000 C   0  0  2  0  0  0
    2.6318    7.4901    0.0000 N   0  0
    1.3327    8.2417    0.0000 C   0  0
    1.3340    9.2417    0.0000 O   0  0
    0.0318    7.4934    0.0000 C   0  0  2  0  0  0
    0.0268    5.9925    0.0000 C   0  0
   -1.2750    5.2456    0.0000 C   0  0
   -1.2799    3.7448    0.0000 C   0  0
    0.0150    2.9878    0.0000 C   0  0
    0.0070    1.4878    0.0000 C   0  0
   -1.2961    0.7448    0.0000 C   0  0
   -2.5911    1.5018    0.0000 C   0  0
   -2.5830    3.0018    0.0000 C   0  0
   -1.2673    8.2450    0.0000 N   0  0
   -2.5682    7.4967    0.0000 C   0  0
   -2.5701    5.9967    0.0000 O   0  0
   -3.8672    8.2483    0.0000 C   0  0
   -5.1682    7.4999    0.0000 N   0  0
   -6.4676    8.2493    0.0000 C   0  0
   -7.7663    7.4987    0.0000 C   0  0
   -7.7656    5.9987    0.0000 O   0  0
   -6.4663    5.2493    0.0000 C   0  0
   -5.1676    5.9999    0.0000 C   0  0
    5.2317    7.4868    0.0000 C   0  0
    5.2305    6.4868    0.0000 O   0  0
    6.5327    8.2352    0.0000 N   0  0
    7.8317    7.4835    0.0000 C   0  0  1  0  0  0
    7.8267    5.9827    0.0000 C   0  0
    6.5250    5.2358    0.0000 C   0  0
    5.2263    5.9866    0.0000 C   0  0
    3.9268    5.2374    0.0000 C   0  0
    3.9258    3.7374    0.0000 C   0  0
    5.2244    2.9866    0.0000 C   0  0
    6.5239    3.7357    0.0000 C   0  0
    9.1327    8.2319    0.0000 C   0  0
    9.1339    9.2319    0.0000 O   0  0
   10.4317    7.4802    0.0000 N   0  0
   11.7326    8.2286    0.0000 C   0  0  1  0  0  0
   11.7314    9.7294    0.0000 C   0  0
   10.4316   10.4796    0.0000 C   0  0
   10.4304   11.9796    0.0000 C   0  0
    9.5658    9.9792    0.0000 C   0  0
   13.0317    7.4769    0.0000 C   0  0
   13.0298    5.9769    0.0000 O   0  0
   14.3326    8.2253    0.0000 C   0  0  1  0  0  0
   15.6307    7.4737    0.0000 C   0  0
   13.5843    9.3922    0.0000 C   0  0
   15.0843    9.3901    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 42 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 49  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33413

> <plate>
NCI_AODXI_1

> <well>
I09

> <supplier_cmpd_name>
Carfilzomib

> <ctcr_id>
5576

> <supplier_cmpd_id>
Carfilzomib

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4

> <pd_targets>
{PSMB5,PSMB2,PSMB1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,CTSB,ADRM1,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,P
SMD11,PSMD12,PSMD13,PSMD14,PSMD2,PSMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1,GSTO1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Cytochrome P450",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Threonine protease","Cytochrome P450 family 3","Cysteine protease","Metallo protease","Potassium 
channels","Threonine protease PBT clan","Cytochrome P450 family 3A","Cysteine protease CA clan","Metallo protease MP clan","Voltage-gated potassium channel","Threonine protease T1A subfamily","Cytochr
ome P450 3A4","Cysteine protease C1A family","Metallo protease M67 family","Threonine protease T1B subfamily","Metallo protease M67A subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Peptidases and proteinases","2.5.1.18 Glutathione transferases","Voltage-gated ion channels","PB: Threonine (T) Peptidases","CA: Cysteine (C) Peptidases","Potassium channels",
"T1: Proteasome","C1: Papain","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Muscle contraction",Mitotic,"Innate Immune System","Cytokine Signaling in Immune system","Cardiac conduction","Regulation of mitotic cell cycle","Toll-like Receptor Casc
ades","Signaling by Interleukins","Phase 3 - rapid repolarisation","APC/C-mediated degradation of cell cycle proteins","Trafficking and processing of endosomal TLR","Interleukin-12 family signaling","
Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Interleukin-12 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Gene and protein expression by JAK-STAT
 signaling after Interleukin-12 stimulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cycl
in A"}

> <broad_targets>
{PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{Carfilzomib,868540-17-4,868540174,Kyprolis,"Carfilzomib (PR-171)","Carfilzomib (PR171)",PR-171,PR171,UNII-72X6E3J5AR,UNII72X6E3J5AR,72X6E3J5AR,CHEMBL451887,CHEBI:65347,NCGC00249613-01,NCGC0024961301,
DSSTox_CID_28616,DSSToxCID28616,DSSTox-CID-28616,"DSSTox CID 28616",DSSTox_RID_82886,DSSToxRID82886,DSSTox-RID-82886,"DSSTox RID 82886",DSSTox_GSID_48690,DSSToxGSID48690,DSSTox-GSID-48690,"DSSTox GSID
 48690",CAS-868540-17-4,CAS868540174,"Carfilzomib (USAN:INN",T1795,758252,S2853,"NSC 758252"}

> <pdid>
PD004089

> <targets>
{Apoptosis,Autophagy,Proteasome}

> <classes>
{Proteasome inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11556711}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 13 13  0  0  0  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.4025   -4.6673    0.0000 C   0  0
    3.1255   -2.0835    0.0000 N   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 N   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  6  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33414

> <plate>
NCI_AODXI_1

> <well>
K09

> <supplier_cmpd_name>
Dacarbazine

> <ctcr_id>
7962

> <supplier_cmpd_id>
Dacarbazine

> <smiles>
CN(C)N\N=C\1N=CN=C1C(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S1221,NSC45388,dacarbazine}

> <pdid>
PD047701

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351166}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 18 20  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  5  1  0
 18  8  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33415

> <plate>
NCI_AODXI_1

> <well>
M09

> <supplier_cmpd_name>
Imiquimod

> <ctcr_id>
6391

> <supplier_cmpd_id>
Imiquimod

> <smiles>
CC(C)Cn1cnc2c(N)nc3ccccc3c12

> <pd_targets>
{TLR7,LMNA,HRH2,ADORA2A,ADRA1D,TLR8}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Toll-like and Il-1 receptors","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Nucleotide-like recept
or (family A GPCR)","Histamine receptor","Adenosine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Pattern recognition receptors","Histamine receptors","Adenosine receptors",Adrenoceptors,"Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Disease,"Signal Transduction","Innate Immune System",Mitotic,"Infectious disease","Signaling by GPCR","Toll-like Receptor Cascades","M Phase","Leishmania infection","GPCR
 ligand binding","Toll Like Receptor 7/8 (TLR7/8) Cascade","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","MyD88 dependent cascade in
itiated on endosome","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","TRAF6 mediated induction of NFkB and MAP kinases upon TLR
7/8 or 9 activation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TLR7,TLR8}

> <broad_moa>
{"interferon inducer","toll-like receptor agonist"}

> <synonyms>
{AK209015,SMR000048307,SY017571,FT-0602727,FT0602727,I0747,D02500,J10325,Z-4416,Z4416,"1-isobutyl-1H-imidazo (4,5-c)quinolin-4-amine","1isobutyl1Himidazo (4,5c)quinolin4amine","1-isobutyl-1H-imidazo(4
,5-c)quinoline-4-amine","1isobutyl1Himidazo(4,5c)quinoline4amine",AB00399298-05,AB0039929805,AB00399298-06,AB0039929806,AB00399298-07,AB0039929807,AB00399298_08,AB0039929808,AB00399298-08,"AB00399298 
08",AB00399298_09,AB0039929809,AB00399298-09,"AB00399298 09",T0134,369100,Prestw-1291,"NSC 369100",Imiquimod}

> <pdid>
PD002592

> <targets>
{}

> <classes>
{"TLR7 agonist"}

> <pubchem_cids>
{57469}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 Cl  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 Cl  0  0
    6.5030    2.2508    0.0000 N   0  0
    7.8031    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33416

> <plate>
NCI_AODXI_1

> <well>
O09

> <supplier_cmpd_name>
Carmustine

> <ctcr_id>
4602

> <supplier_cmpd_id>
Carmustine

> <smiles>
ClCCNC(=O)N(CCCl)N=O

> <pd_targets>
{GSR,PMP22,KMT2A,MEN1,ABCB11,HTT,TSHR,ALDH1A1,BLM,RORC,NFO}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator",Transporter,"Membrane receptor","Transcription factor",Oxidoreductase,Reader,"Primary active transporter","Family A G protein-coupled receptor","N
uclear receptor",Hydrolase,Bromodomain,"ATP-binding cassette","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ABCB subfamily","Glycohormone receptor","Nuclear hormone recept
or subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","G protein-coupled receptors","Nuclear hormone receptors","ABCB subfamily","Glycoprotein hormone rec
eptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,Disease,"DNA Repair","RNA Polymerase II Transcription","Nervous system development","Metabolism of lipids","Infectious disease","B
iological oxidations","DNA Double-Strand Break Repair","Generic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Leishmania infection",
"Phase I - Functionalization of compounds","Homology Directed Repair","Transcriptional Regulation by TP53","Bile acid and bile salt metabolism","Transcriptional Regulation by MECP2","Leishmania parasi
te growth and survival","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","TP53 Regulates Metabolic Genes","Synthe
sis of bile acids and bile salts","Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","RUNX3
 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing 
and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Becenun,U68WG3173Y,MFCD00057706,carmustine,154-93-8,154938,"1,3-Bis(2-chloroethyl)-1-nitrosourea","1,3Bis(2chloroethyl)1nitrosourea",BCNU,Carmustin,Gliadel,Nitrumon,Carmubris,BiCNU,"Bi CNU",Carmustin
um,"Bischloroethyl nitrosourea",Bischlorethylnitrosurea,N,N'-BIS(2-CHLOROETHYL)-N-NITR,N'BIS(2CHLOROETHYL)NNITR,T3091,409962,1503110,"NSC 409962",Carmustine,CARMUSTINE}

> <pdid>
PD002792

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent","Alkylating agent"}

> <pubchem_cids>
{2578}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 19 21  0  0  1  0            999 V2000
    2.4649   -8.5570    0.0000 O   0  0
    1.0464   -8.0694    0.0000 C   0  0
    0.7588   -6.5990    0.0000 C   0  0
    1.7829   -5.5029    0.0000 O   0  0
    1.0494   -4.2146    0.0000 C   0  0
   -0.4158   -4.4751    0.0000 C   0  0
   -0.6000   -5.9637    0.0000 C   0  0
   -1.9127   -6.6897    0.0000 O   0  0
    1.5767   -2.8095    0.0000 N   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0  2  0  0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 12  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33417

> <plate>
NCI_AODXI_1

> <well>
A10

> <supplier_cmpd_name>
Pentostatin

> <ctcr_id>
6972

> <supplier_cmpd_id>
Pentostatin

> <smiles>
OCC1OC(CC1O)n2cnc3[C@H](O)CN=CNc23

> <pd_targets>
{ADA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Adenosine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{"adenosine deaminase inhibitor","ribonucleotide reductase inhibitor"}

> <synonyms>
{Co-V,CoV,Vidarbine,CO-Vidarabine,COVidarabine,2'-Deoxycoformycin,2'Deoxycoformycin,NSC218321,PD-ADI,PDADI,"Deaminase inhibitor (PD)","Vira A deaminase inhibitor",Covidarabine,"Deaminase inhibitor","N
SC 218321","CL 67310465",53910-25-1,53910251,Niapent,SCHEMBL172758,CHEMBL360191,NSC247520,NSC,T4006,218321,Pentostatin}

> <pdid>
PD009968

> <targets>
{}

> <classes>
{"Adenosine deaminase inhibitor"}

> <pubchem_cids>
{40926}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 29 31  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -6.4842    5.2598    0.0000 C   0  0
   -6.4790    6.7598    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33418

> <plate>
NCI_AODXI_1

> <well>
C10

> <supplier_cmpd_name>
Erlotinib hydrochloride

> <ctcr_id>
2421

> <supplier_cmpd_id>
Erlotinib hydrochloride

> <smiles>
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC

> <pd_targets>
{PIP4K2C,ERBB2,BRAF,EGFR,JAK2,FLT3,FLT4,FRK,CSNK1D,TUBA1A,MET,AURKC,FLT1,RPS6KA4,ABL1,ABL2,BLK,STK10,GAK,ALK,DMPK,COQ8A,CDC42BPG,PDGFRB,MAP2K5,EPHA7,KIT,EIF2AK4,RET,ULK3,MAP3K2,LTK,TYRO3,JAK3,SYK,EPHA
3,TIE1,MAPK4,PDGFRA,CIT,FGR,LYN,TNNI3K,LCK,MYLK2,RIPK2,BMP2K,COQ8B,ERBB4,KDR,EPHA6,PKN2,SRC,AAK1,MAP3K3,SBK1,YES1,CSNK1E,CAMK2D,ERBB3,EPHB6,STK17B,CSK,EPHB4,MKNK2,MAPK9,SRPK3,MAP3K19,SLK,AURKA,AURKB,A
XL,HIPK4,GRK4,DDR1,STK17A,LRRK2,CYP3A4,MKNK1,MAPK10,STK36,EPHA8,TNK1,HCK,PLK4,MERTK,TNIK,TXK,TTK,LMNA,MINK1,SLCO2B1,DAPK3,TYK2,TBK1,DYRK2,PTK2,ABCG2,EIF2AK2,SIK2,RIPK4,EPHB1,EPHA5,ABCC2,ABCB1,RAF1,FGF
R2,PRKD2,SLC22A1,SLCO1B3,SLCO1B1,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein","Other nuclear protein",Transporter,"Transcription factor",Transferase,Kinase,"Cytochrome P450","Electrochemical transporter","Primary active transp
orter","Nuclear receptor","Protein Kinase","Cytochrome P450 family 3","SLC superfamily of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1","TK protein kinase group","TKL 
protein kinase group","CK1 protein kinase group","Other protein kinase group","AGC protein kinase group","STE protein kinase group","Atypical protein kinase group","CMGC protein kinase group","CAMK pr
otein kinase group","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCG subfamily","ABCC subfamily","ABCB subfamily","SLC22 family of organic cation and an
ion transporters","Nuclear hormone receptor subfamily 1 group I","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family","Tyrosine protein kinase JakA family","Tyrosine protein kinase PD
GFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family","CK1 protein kinase CK1 family","Tyrosine protein kinase Met family","Other protein kinase AUR family","AGC prot
ein kinase RSK family","Tyrosine protein kinase Abl family","STE protein kinase STE20 family","Other protein kinase NAK family","TKL protein kinase STKR family","AGC protein kinase DMPK family","STE p
rotein kinase STE7 family","Tyrosine protein kinase Eph family","Other protein kinase PEK family","Tyrosine protein kinase Ret family","Other protein kinase ULK family","STE protein kinase STE11 famil
y","Tyrosine protein kinase Alk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Tie family","CMGC protein kinase MAPK family","TKL protein ki
nase MLK family","CAMK protein kinase MLCK family","TKL protein kinase RIPK family","Atypical protein kinase ABC1 family","AGC protein kinase PKN family","Other protein kinase NKF1 family","CAMK prote
in kinase CAMK2 family","CAMK protein kinase DAPK family","Tyrosine protein kinase Csk family","CAMK protein kinase MAPKAPK family","CMGC protein kinase SRPK family","CMGC protein kinase DYRK family",
"AGC protein kinase GRK family","Tyrosine protein kinase DDR family","TKL protein kinase LRRK family","Cytochrome P450 3A4","Tyrosine protein kinase Ack family","Other protein kinase PLK family","Tyro
sine protein kinase Tec family","Other protein kinase TTK family","Other protein kinase IKK family","Tyrosine protein kinase Fak family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase FGF
R family","CAMK protein kinase PKD family","Nuclear hormone receptor subfamily 1 group I member 2","AGC protein kinase MSK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1
 subfamily","AGC protein kinase GEK subfamily","Other protein kinase GCN2 subfamily","STE protein kinase MEKK2","CMGC protein kinase ERK3","AGC protein kinase CRIK subfamily","TKL protein kinase HH498
 subfamily","Atypical protein kinase ABC1-A subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","
STE protein kinase MSN subfamily","CMGC protein kinase Dyrk2 subfamily","Other protein kinase PKR","CAMK protein kinase QIK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter f
amily","Nuclear hormone receptors","Lipid modifying kinases","Receptor kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile
 20 kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCG 
subfamily","ABCC subfamily","ABCB subfamily","SLC22 family of organic cation and anion transporters","1I. Vitamin D receptor-like receptors","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-
kinase family)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","Other protein kinases","RSK family","STE20 family","DMPK family","ABC1 family","STE7 family","STE11 fa
mily","Mitogen-activated protein kinases (MAP kinases)","Myosin Light Chain Kinase (MLCK) family","Protein kinase N (PKN) family","CAMK2 family","Death-associated kinase (DAPK) family","MAPK-Activated
 Protein Kinase (MAPKAPK) family","SRPK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","G protein-coupled receptor kinases (GRKs)","CAMK-like (CAMKL) family","P
rotein kinase D (PKD) family","Organic cation transporters (OCT)","Receptor tyrosine kinases (RTKs)","RAF family","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","MSK subfamily","
SLK subfamily","Numb-associated kinase (NAK) family","GEK subfamily","ABC1-B subfamily","PEK family","Unc-51-like kinase (ULK) family","ERK subfamily","Other DMPK family kinases","Mixed Lineage Kinase
 (MLK) family","Receptor interacting protein kinase (RIPK) family","NAK family","NKF1 family","MKN subfamily","JNK subfamily","STE20 subfamily","HIPK subfamily","GRK4 subfamily","Leucine-rich repeat k
inase (LRRK) family","Polo-like kinase (PLK) family","MSN subfamily","TTK family","IKK family","Dyrk2 subfamily","QIK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus ki
nase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family","Type X RTKs: HGF (hepatocyte growth f
actor) receptor family","Abl family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","Type XIV RTKs: RET","Type XI RTKs: TAM 
(TYRO3-","AXL- and MER-TK) receptor family","Syk family","Type XII RTKs: TIE family of angiopoietin receptors","HH498 subfamily","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Ack famil
y","Tec family","Fak family","Other PEK family kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology","Signal Transduction","Cell Cycle",Disease,"Immune System","Vesicle-mediated transport","Muscle contraction","Cellular responses to external 
stimuli","Neuronal System","Extracellular matrix organization",Metabolism,Hemostasis,"Transport of small molecules","Programmed Cell Death","Metabolism of proteins","RNA Polymerase II Transcription","
Nervous system development","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers","Infectious disease","Innate Immune System","Membrane Tr
afficking","Cardiac conduction","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Signaling by Hedgehog","Cytokine Signaling in Immune 
system","MAPK family signaling cascades","Signaling by Rho GTPases","Transmission across Chemical Synapses","Non-integrin membrane-ECM interactions","Signaling by Non-Receptor Tyrosine Kinases","Metab
olism of lipids","Cell surface interactions at the vascular wall","SLC-mediated transmembrane transport",Apoptosis,"Abacavir transport and metabolism","Disorders of transmembrane transporters","Post-t
ranslational protein modification","Generic Transcription Pathway","Axon guidance","Signaling by NTRKs","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","Signaling by Insulin recept
or","Signaling by VEGF","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Leishmania infection","Neutrophil degranulation","trans-Golgi Network Vesicle Budding","Ion homeostasis","Signaling by 
KIT in disease","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","Signaling by Interleukins","MAPK6/MAPK4 signaling","Signaling by PDGFR in disease","RHO GTPase Effectors","
HIV Infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Clathrin-mediated endocytosis","Oncogenic MAPK signaling","M Phase","Signaling by PTK6",
"Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Transport of vitamins",nucleosides,"and related molecules
","Caspase activation via extrinsic apoptotic signalling pathway","Interferon Signaling","Abacavir transmembrane transport","Influenza Infection","ABC transporter disorders","MAPK1/MAPK3 signaling","S
ignaling by FGFR in disease","Sphingolipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of steroids",SUMOylation,"Transcriptional Regulation by 
TP53","Semaphorin interactions","Signaling by NTRK1 (TRKA)","G alpha (q) signalling events","G1 Phase","Insulin receptor signalling cascade","VEGF ligand-receptor interactions","PTEN Regulation","G2/M
 Transition","L1CAM interactions","Parasite infection","Signaling by ROBO receptors","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","Negative regulation of the PI3K/AKT ne
twork","EPH-Ephrin signaling","Drug resistance of KIT mutants","RET signaling","Interleukin-2 family signaling","Leishmania parasite growth and survival","Drug resistance of PDGFR mutants","RHO GTPase
s activate CIT","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","RHO GTPases activate PKNs","Carg
o recognition for clathrin-mediated endocytosis","Interleukin-1 family signaling","Signaling by RAS mutants","Mitotic Metaphase and Anaphase","G alpha (i) signalling events","PTK6 promotes HIF1A stabi
lization","Biosynthesis of DHA-derived SPMs","Signaling by FGFR4","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","Transport of organic anions","Caspase activation via Depende
nce Receptors in the absence of ligand","Interferon alpha/beta signaling","Toll Like Receptor 4 (TLR4) Cascade","NS1 Mediated Effects on Host Pathways","Defective ABCC2 causes DJS","RAF/MAP kinase cas
cade","Signaling by FGFR2 in disease","Sphingolipid de novo biosynthesis","Organic cation/anion/zwitterion transport","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","
Regulation of TP53 Activity","Sema4D in semaphorin signaling","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","IRS-mediated signalling","VEGF
 binds to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","Centrosome maturation","Recycling pathway of L1","Leishmania phagocytosis","Role of ABL in ROBO-SLIT sign
aling","RUNX1 regulates transcription of genes involved in BCR signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERK5","EPHA-mediated growth cone collapse","Dasatinib-resistan
t KIT mutants","Interleukin-15 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Imatinib-resistant PDGFR mutants","The role of Nef in HIV-1 replication and disease path
ogenesis","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","VEGFR2 mediated cell proliferation","Interleukin-1 signaling","EPHB-mediated forward signaling","Signalin
g downstream of RAS mutants","Mitotic Anaphase","Visual phototransduction","Biosynthesis of maresins","Negative regulation of FGFR4 signaling","Regulation of IFNA signaling","MyD88-independent TLR4 ca
scade","Inhibition of PKR","Negative regulation of MAPK pathway","FGFR2 mutant receptor activation","Organic cation transport","Recycling of bile acids and salts","SUMOylation of intracellular recepto
rs","Regulation of TP53 Activity through Acetylation","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events","EGFR Transactivation by Gastrin","PI3K Cascade","Loss 
of proteins required for interphase microtubule organization from the centrosome","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 syn
thesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Long-term potentiation","Signalling to RAS","CREB1 phosphorylation thr
ough NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","The phototransduction cascade","Biosynthesis of maresi
n-like SPMs","Spry regulation of FGF signaling","Nef and signal transduction","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Negative feedback regulation of MAPK pathway","
Activated point mutants of FGFR2","PI5P Regulates TP53 Acetylation","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MA
PK activation","p38MAPK events","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransdu
ction cascade","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{EGFR,NR1I2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{HMS3244N19,Erlotinib,183321-74-6,183321746,"N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine","N(3Ethynylphenyl)6,7bis(2methoxyethoxy)quinazolin4amine","Erlotinib free base","4-((3-Ethy
nylphenyl)amino)-6,7-bis(2-methoxyethoxy)quinazoline","4((3Ethynylphenyl)amino)6,7bis(2methoxyethoxy)quinazoline",OSI-774,OSI774,4-Quinazolinamine,4Quinazolinamine,N-(3-ethynylphenyl)-6,N(3ethynylphen
yl)6,7-bis(2-me,7bis(2me,T0373,S1023,Prestw-1242,"Erlotinib Hydrochloride",ERLOTINIB}

> <pdid>
PD003356

> <targets>
{EGFR(HER),EGFR}

> <classes>
{}

> <pubchem_cids>
{176870}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 18 18  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1887   -6.0105    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17  8  1  0
 17 18  1  1
M  END
> <name>
NCI_AOD_11

> <id>
33419

> <plate>
NCI_AODXI_1

> <well>
E10

> <supplier_cmpd_name>
Streptozocin

> <ctcr_id>
794

> <supplier_cmpd_id>
Streptozocin

> <smiles>
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <pd_targets>
{LEF,CYP2D6,CYP2C19}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450","Metallo protease","Cytochrome P450 family 2","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Metallo protease M34 family","Cyto
chrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Uptake and function of anthrax toxins","Cytochrome
 P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,27771-EP2295416A2,27771EP2295416A2,streptozocin,STREPTOZOTOCIN,streptozosin,Zanosar,18883-66-4,18883664,Estreptozocina,Streptozocine,Streptozocinium,Streptozocinum,alpha-Streptozocin,alphaStr
eptozocin,"streptozotocin (stz)",N-D-Glucosyl-(2)-N'-nitrosomethylurea,NDGlucosyl(2)N'nitrosomethylurea,C8H15N3O7,CHEBI:9288,N-D-G,NDG,T1507,1500543,Prestw-732,Streptozocin,STREPTOZOSIN,Streptozotocin
}

> <pdid>
PD001753

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent"}

> <pubchem_cids>
{29327}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 35 37  0  0  1  0            999 V2000
    1.3053    4.8144    0.0000 C   0  0
    0.0000    4.0753    0.0000 C   0  0  1  0  0  0
   -1.2735    4.8394    0.0000 C   0  0
   -2.5641    4.0923    0.0000 C   0  0
   -3.8206    4.8394    0.0000 C   0  0
   -5.1281    4.0923    0.0000 C   0  0  1  0  0  0
   -5.8234    5.4214    0.0000 C   0  0
   -6.5884    3.3961    0.0000 O   0  0
   -5.1451    2.6150    0.0000 C   0  0  1  0  0  0
   -3.8206    1.8679    0.0000 C   0  0
   -3.8546    0.3736    0.0000 C   0  0  2  0  0  0
   -2.5810   -0.3566    0.0000 N   0  0
   -2.5810   -1.8339    0.0000 C   0  0
   -3.8805   -2.5831    0.0000 O   0  0
   -1.2905   -2.5810    0.0000 C   0  0
    0.0000   -1.8339    0.0000 C   0  0  2  0  0  0
    1.2995   -2.5831    0.0000 O   0  0
    0.0000   -0.3566    0.0000 C   0  0
    0.0375    1.1429    0.0000 C   0  0
   -1.2823   -1.1348    0.0000 C   0  0
    1.2735    0.3736    0.0000 C   0  0
    2.5714   -0.3784    0.0000 O   0  0
    1.2735    1.8509    0.0000 C   0  0  2  0  0  0
    2.5752    2.5963    0.0000 C   0  0
    0.0000    2.5980    0.0000 C   0  0  1  0  0  0
   -1.3016    1.8525    0.0000 O   0  0
   -5.1565   -0.3728    0.0000 C   0  0
   -6.4531    0.3815    0.0000 C   0  0
   -5.1619   -1.8736    0.0000 C   0  0
   -6.4639   -2.6201    0.0000 C   0  0
   -6.6092   -4.1003    0.0000 C   0  0
   -8.0780   -4.4048    0.0000 S   0  0
   -8.8214   -3.1020    0.0000 C   0  0
  -10.3124   -2.9377    0.0000 C   0  0
   -7.8122   -1.9923    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  6
  9  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25  2  1  0
 25 26  1  1
 11 27  1  6
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33420

> <plate>
NCI_AODXI_1

> <well>
G10

> <supplier_cmpd_name>
Ixabepilone

> <ctcr_id>
5385

> <supplier_cmpd_id>
Ixabepilone

> <smiles>
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)/C(C)=C/c3csc(C)n3

> <pd_targets>
{TUBB5,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","M Phase","G2/M Transition","Mitotic Metaphase and Anaphase","Centrosome maturation","Mitotic Anaphase","Loss of proteins required for interphase microtu
bule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"microtubule stabilizing agent"}

> <synonyms>
{Ixabepilone,219989-84-1,219989841,"Azaepothilone B",Ixempra,BMS-247550,BMS247550,"Aza-epothilone B","BMS 247550-1","BMS 2475501","BMS 247550-01","BMS 24755001",UNII-K27005NP0A,UNIIK27005NP0A,CHEBI:63
605,K27005NP0A,NSC747973,BMS-247550-01,BMS24755001,"BMS 247550","Ixempra (TN)","Ixempra kit","Ixempra (TM)",16-Aza-epot,16Azaepot,T6864,747973,"NSC 747973"}

> <pdid>
PD004104

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Microtubule inhibitor,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{6445540}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 26 28  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2990  -10.5965    0.0000 C   0  0
   -2.3028  -11.7111    0.0000 C   0  0
   -3.7700  -11.3990    0.0000 C   0  0
   -4.7767  -12.5121    0.0000 C   0  0
   -6.2443  -12.1977    0.0000 C   0  0
   -7.2510  -13.3108    0.0000 C   0  0
   -6.7902  -14.7383    0.0000 O   0  0
   -8.7185  -12.9965    0.0000 N   0  0
   -9.7247  -14.1089    0.0000 O   0  0
   -4.2333   -9.9723    0.0000 C   0  0
   -3.2294   -8.8578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
 26 15  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33421

> <plate>
NCI_AODXI_1

> <well>
I10

> <supplier_cmpd_name>
Panobinostat

> <ctcr_id>
7451

> <supplier_cmpd_id>
Panobinostat

> <smiles>
Cc1[nH]c2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3

> <pd_targets>
{HDAC7,HDAC5,HDAC6,HDAC8,HDAC9,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,BRD4,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class IIa","HDAC class IIb","HDAC class I","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription",Mitotic,"Disorders of Devel
opmental Biology","Infectious disease","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Disorders of Nervous System Development","SARS-CoV Infections","Signaling by NOTCH1 HD
+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Pervasive developmental disorders","Transcriptional Regulation by TP53","Potential therapeutics 
for SARS","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RU
NX2 regulates osteoblast differentiation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability 
to the NCoR/SMRT complex","RUNX2 regulates chondrocyte maturation"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{AM808102,AS-17046,AS17046,HY-10224,HY10224,QC-10419,QC10419,SMR004702978,Panobinostat,404950-80-7,404950807,LBH589,LBH-589,Farydak,Faridak,"LBH 589","Panobinostat (LBH589)",NVP-LBH-589,NVPLBH589,UNII
-9647FM7Y3Z,UNII9647FM7Y3Z,LBH-589B,LBH589B,CHEBI:85990,9647FM7Y3Z,"404950-80-7 (free base)","404950807 (free base)",NVP-LBH589,"Farydak (TN)",T2383,761190,S1030}

> <pdid>
PD003575

> <targets>
{HDAC,Apoptosis,Autophagy,HIV}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6918837}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 26 27  0  0  1  0            999 V2000
    6.0162   -7.4132    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.6396   -8.4623    0.0000 O   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.2506    0.5865    0.0000 O   0  0
    3.1277    1.5822    0.0000 C   0  0
    1.7049    1.1075    0.0000 C   0  0
    3.4276    3.0520    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4430   -1.8404    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    6.1718    0.7439    0.0000 C   0  0
    8.5454   -0.3119    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14  6  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  1  1
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33422

> <plate>
NCI_AODXI_1

> <well>
K10

> <supplier_cmpd_name>
Uridine triacetate

> <ctcr_id>
8368

> <supplier_cmpd_id>
Uridine triacetate

> <smiles>
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N2C=CC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Uridine triacetate",4105-38-8,4105388,Triacetyluridine,"2',3',5'-Tri-O-acetyluridine","2',3',5'TriOacetyluridine",Vistonuridine,"2',3',5'-Triacetyluridine","2',3',5'Triacetyluridine","Uridine 2',3',
5'-triacetate","Uridine 2',3',5'triacetate",Tri-O-acetyluridine,TriOacetyluridine,Xuriden,PN401,"Uridine, 2',3',5'-triacetate","Uridine, 2',3',5'triacetate",UNII-2WP61F175M,UNII2WP61F175M,MF,788948}

> <pdid>
PD009031

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{20058}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 36 38  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -7.5955    2.7333    0.0000 Cl  0  0
   -5.1020    3.4627    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -2.6100    4.1948    0.0000 N   0  0
   -3.0334    5.6347    0.0000 S   0  0
   -1.9994    6.7214    0.0000 O   0  0
   -4.4914    5.9873    0.0000 O   0  0
   -3.4573    7.0736    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -1.7662    1.3123    0.0000 F   0  0
   -4.8110   -4.6641    0.0000 C   0  0
   -6.3028   -4.8211    0.0000 C   0  0
   -3.9296   -5.8778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 26 32  2  0
 32 21  1  0
 32 33  1  0
 18 34  1  0
 34 35  1  0
 34 36  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33423

> <plate>
NCI_AODXI_1

> <well>
M10

> <supplier_cmpd_name>
Encorafenib

> <ctcr_id>
7884

> <supplier_cmpd_id>
Encorafenib

> <smiles>
COC(=O)NC(C)CNc1nccc(n1)c2cn(nc2c3cc(Cl)cc(NS(=O)(=O)C)c3F)C(C)C

> <pd_targets>
{BRAF,MAPK14,CCND1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","TKL protein kinase group","CMGC protein kinase group","TKL protein kinase RAF family","CMGC protein kinase MAPK family","CMGC protein kinase 
p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP k
inases)","RAF family","p38 subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Cell Cycle","Signaling by Receptor Tyrosine Kinases","Innate Immune System",Mitotic,"Signaling by NTRKs","Toll-like Receptor Cascades","Mitotic G1 phase and G1/
S transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","G1 Phase","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Cyclin D associated events in G1","Prolong
ed ERK activation events","MAP kinase activation","ARMS-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{SCHEMBL8231398,CHEMBL4303479,HMS3653I05,HMS3743O11,AKOS032947259,SW220064-1,SW2200641,T6487,S7108,Encorafenib,LGX818}

> <pdid>
PD017930

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{70311789}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 28 30  0  0  1  0            999 V2000
   11.9173   -2.6819    0.0000 N   0  0
   13.3840   -2.9962    0.0000 N   0  0
   13.5384   -4.4882    0.0000 C   0  0
   12.1671   -5.0961    0.0000 C   0  0
   11.1870   -3.9775    0.0000 C   0  0
    9.6938   -4.1290    0.0000 C   0  0
    9.0791   -5.4972    0.0000 O   0  0
    8.8153   -2.9121    0.0000 N   0  0
    7.3221   -3.0635    0.0000 C   0  0  2  0  0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    0.0000    3.0000    0.0000 Cl  0  0
    6.7075   -4.4318    0.0000 C   0  0
   14.8332   -5.2421    0.0000 C   0  0
   16.1347   -4.4965    0.0000 C   0  0
   14.8286   -6.7421    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  3  0
 18 24  1  0
  9 25  1  1
  3 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33424

> <plate>
NCI_AODXI_1

> <well>
O10

> <supplier_cmpd_name>
Darolutamide

> <ctcr_id>
12604

> <supplier_cmpd_id>
Darolutamide

> <smiles>
[nH]1nc(cc1C(=O)N[C@H](Cn1nc(cc1)c1cc(c(cc1)C#N)Cl)C)C(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{Darolutamide,ODM-201,ODM201,"ODM 201",1297538-32-9,1297538329,"1297538 32 9",BAY-1841788,BAY1841788,"BAY 1841788",ODM-201;BAY-1841788,ODM201;BAY1841788,"ODM 201;BAY 1841788","Darolutamide (ODM-201)",
"Darolutamide (ODM201)","Darolutamide (ODM",T6915}

> <pdid>

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{67171867}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 Br  0  0
    2.5873    7.5085    0.0000 C   0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 N   0  0
   -1.3071   -9.7503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 24  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33425

> <plate>
NCI_AODXI_1

> <well>
A11

> <supplier_cmpd_name>
Vandetanib

> <ctcr_id>
4018

> <supplier_cmpd_id>
Vandetanib

> <smiles>
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4

> <pd_targets>
{FGFR1,FLT1,EGFR,KDR,TEK,PDGFRB,MAP2K1,MAP2K2,SIK2,ALK,ACVRL1,LTK,MAP4K2,FYN,CSK,DDR2,EPHA4,FGFR2,EPHA2,EPHB1,HCK,TNIK,YES1,ERBB2,CDC42BPA,CDC42BPB,RIPK2,SRC,STK32A,PLK4,COQ8A,COQ8B,ACVR1,HUNK,RIPK4,C
SNK1E,FLT3,MAP3K19,TXK,AURKC,SRMS,TESK1,RPS6KA1,KIT,CSF1R,ABL1,IRAK1,FRK,EPHB4,MKNK2,MAP4K5,EPHA6,MAP4K3,AURKB,BLK,MAP4K4,MERTK,AXL,EPHA7,FLT4,MET,LCK,BTK,ULK3,ERBB3,RET,STK10,EPHB6,DDR1,GAK,PHKG2,PHK
G1,FGFR3,MAP3K20,MAPK6,EPHA3,MAPK14,ROCK2,PTK6,LYN,EPHB2,EPHA1,TYRO3,MAP3K4,MKNK1,TNNI3K,PDGFRA,SIK3,LRRK2,ABL2,EPHA8,EPHA5,ERBB4,IRAK4,STK33,CIT,CDK7,TIE1,PRKAA1,RPS6KA6,SIK1,FGFR4,CDC42BPG,RORC,FGR,
MAP2K5,TUBA1A,MAP4K1,SLK,MINK1,MST1R,BMPR1B,HTT,STK35,RPS6KB1,KIF5B,EPHA10,EPHB3,VEGFA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Structural protein","Secreted protein",Kinase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","TK protein kinase group
","STE protein kinase group","CAMK protein kinase group","TKL protein kinase group","AGC protein kinase group","Other protein kinase group","Atypical protein kinase group","CK1 protein kinase group","
CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase EGFR family","Tyrosine p
rotein kinase Tie family","Tyrosine protein kinase PDGFR family","STE protein kinase STE7 family","CAMK protein kinase CAMK1 family","TKL protein kinase STKR family","Tyrosine protein kinase Alk famil
y","STE protein kinase STE20 family","Tyrosine protein kinase Src family","Tyrosine protein kinase Csk family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Eph family","AGC protein ki
nase DMPK family","TKL protein kinase RIPK family","AGC protein kinase YANK family","Other protein kinase PLK family","Atypical protein kinase ABC1 family","CK1 protein kinase CK1 family","STE protein
 kinase STE11 family","Tyrosine protein kinase Tec family","Other protein kinase AUR family","TKL protein kinase LISK family","AGC protein kinase RSK family","Tyrosine protein kinase Abl family","TKL 
protein kinase IRAK family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Met family","Other protein kinase ULK family","Tyrosine protein kinase Re
t family","Other protein kinase NAK family","CAMK protein kinase PHk family","TKL protein kinase MLK family","CMGC protein kinase MAPK family","TKL protein kinase LRRK family","CAMK protein kinase uni
que family","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group F member 3","Other protein kinase NKF4 family","CAMK protein kinase QIK subfamily","TKL protein kinase STKR Typ
e 1 subfamily","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","STE protein kinase MSN subfamily","AGC protein kinase GEK subfamily","Atypical protein kinase ABC1-A subfamily","TKL p
rotein kinase STKR1","Tyrosine protein kinase Srm","TKL protein kinase TESK subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MNK subfamily","STE protein kinase SLK subfamily","TKL pr
otein kinase MLK subfamily","CMGC protein kinase ERK3","CMGC protein kinase p38 subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase HH498 subfamily","AGC protein kinase CRIK subfamily",
"CMGC protein kinase CDK7 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Tubulins,"Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile
 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic
 acid-related orphans","TK: Tyrosine kinase","STE7 family","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","STE20 family","DMPK family","YANK family","Other protein kinases","ABC1 family","Case
in kinase 1 (CK1) family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases)","STE11 family","CAMK-uniqu
e family","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kinases (RTKs)","QIK subfamily","Receptor serine/threonine kinase (RSTK) family","KHS subfamily","Non-receptor tyrosine kinases (nRT
Ks)","MSN subfamily","GEK subfamily","Receptor interacting protein kinase (RIPK) family","Polo-like kinase (PLK) family","ABC1-B subfamily","HUNK subfamily","STE20 subfamily","Aurora kinase (Aur) fami
ly","LIM domain kinase (LISK) family","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","MKN subfamily","Unc-51-like kinase (ULK) family","SLK subfamily","Numb-associated kinase
 (NAK) family","Mixed Lineage Kinase (MLK) family","ERK subfamily","p38 subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","Other DMPK family kinases","CDK7 subfamily","AMPK subfamily"
,"NKF4 family","p70 subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal gro
wth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor famil
y","Type I receptor serine/threonine kinases","Src family","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Type XIII RTKs: Ephrin receptor family","Tec family","TESK subfamily","Abl fami
ly","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIV RTKs: RET","MLK subfamily","HH498 subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Extracellular matrix organization","Developmental Biology","Cellular responses to external stimuli","Immune System","Cell Cycle","Cell-Cell communication","Gene express
ion (Transcription)",Hemostasis,"Vesicle-mediated transport",Metabolism,"Neuronal System","Circadian Clock","Diseases of signal transduction by growth factor receptors and second messengers","Signalin
g by Receptor Tyrosine Kinases","Signaling by GPCR","MAPK family signaling cascades","Intracellular signaling by second messengers","Signaling by TGFB family members","Infectious disease","Non-integri
n membrane-ECM interactions","Nervous system development","Cellular responses to stress","Innate Immune System",Mitotic,"Signaling by Non-Receptor Tyrosine Kinases","Cell junction organization","RNA P
olymerase II Transcription","Cell surface interactions at the vascular wall","Signaling by Hedgehog","Membrane Trafficking","Metabolism of carbohydrates","Transmission across Chemical Synapses","Signa
ling by Rho GTPases","MTOR signalling","Signaling by FGFR in disease","Signaling by VEGF","GPCR downstream signalling","MAPK1/MAPK3 signaling","PIP3 activates AKT signaling","Signaling by NTRKs","Sign
aling by BMP","HIV Infection","Oncogenic MAPK signaling","Axon guidance","Cellular Senescence","Leishmania infection","Toll-like Receptor Cascades","Mitotic G2-G2/M phases","Signaling by Insulin recep
tor","Fc epsilon receptor (FCERI) signaling","Signaling by PTK6","Cell-extracellular matrix interactions","Signaling by KIT in disease","Generic Transcription Pathway","M Phase","Hedgehog 'on' state",
"Neutrophil degranulation","trans-Golgi Network Vesicle Budding","Glycogen metabolism","MAPK6/MAPK4 signaling","Mitotic G1 phase and G1/S transition","Signaling by FGFR","Signaling by PDGFR in disease
","Neurotransmitter receptors and postsynaptic signal transmission","RHO GTPase Effectors","Signaling by MST1","mTORC1-mediated signalling","Signaling by FGFR1 in disease","VEGF ligand-receptor intera
ctions","G alpha (q) signalling events","VEGFA-VEGFR2 Pathway","RAF/MAP kinase cascade","Negative regulation of the PI3K/AKT network","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Si
gnaling by RAS mutants","EPH-Ephrin signaling","Signaling by FGFR2 in disease","Oxidative Stress Induced Senescence","Leishmania parasite growth and survival","Semaphorin interactions","Toll Like Rece
ptor 5 (TLR5) Cascade","G2/M Transition","Insulin receptor signalling cascade","FCERI mediated Ca+2 mobilization","PTK6 Down-Regulation","Regulation of cytoskeletal remodeling and cell spreading by IP
P complex components","Drug resistance of KIT mutants","Transcriptional Regulation by VENTX","Parasite infection","PTEN Regulation","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX
1","RET signaling","Golgi Associated Vesicle Biogenesis","Glycogen breakdown (glycogenolysis)","Signaling by FGFR3 in disease","G1 Phase","Signaling by FGFR4","Drug resistance of PDGFR mutants","PTK6 
promotes HIF1A stabilization","Signaling by ROBO receptors","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 2 (TLR2) Cascade","RHO GTPases activate CIT","HIV Life Cycle","Tr
anscriptional Regulation by TP53","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","FGFR1 mu
tant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI
3K/AKT Signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Signaling downstream of RAS mutants","EPHA-mediated growth cone collapse","FGFR2 mutant receptor
 activation","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","Centr
osome maturation","IRS-mediated signalling","Dasatinib-resistant KIT mutants","Leishmania phagocytosis","Regulation of PTEN stability and activity","Mitotic Anaphase","RUNX1 regulates transcription of
 genes involved in BCR signaling","Signaling by FGFR3 point mutants in cancer","Cyclin D associated events in G1","Negative regulation of FGFR4 signaling","Imatinib-resistant PDGFR mutants","Role of A
BL in ROBO-SLIT signaling","Post NMDA receptor activation events","Toll Like Receptor TLR6:TLR2 Cascade","Late Phase of HIV Life Cycle","Regulation of TP53 Activity","Downstream signaling of activated
 FGFR4","RUNX3 Regulates Immune Response and Cell Migration","Signalling to ERK5","Regulation of MECP2 expression and activity","TFAP2 (AP-2) family regulates transcription of growth factors and their
 receptors","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Nef and signal transduction","Activated point mutants of FGFR2","FCGR3A
-mediated IL10 synthesis","Sema4D induced cell migration and growth-cone collapse","MAP kinase activation","Signalling to RAS","Loss of proteins required for interphase microtubule organization from t
he centrosome","PI3K Cascade","FCGR3A-mediated phagocytosis","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","Nef-mediates down modulation of cell surfa
ce receptors by recruiting them to clathrin adapters","FGFR3 mutant receptor activation","Spry regulation of FGF signaling","Long-term potentiation","MyD88:MAL(TIRAP) cascade initiated on plasma membr
ane","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FRS-mediated FGFR4 sign
aling","Frs2-mediated activation","activated TAK1 mediates p38 MAPK activation","p38MAPK events","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Medi
ated CD4 Down-regulation","Signaling by activated point mutants of FGFR3","HIV Transcription Elongation","RSK activation","CREB phosphorylation","Activation of the AP-1 family of transcription factors
","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{EGFR,EPHA1,EPHA10,EPHA2,EPHA3,EPHA4,EPHA5,EPHA6,EPHA7,EPHA8,EPHB1,EPHB2,EPHB3,EPHB4,EPHB6,ERBB2,ERBB3,ERBB4,FLT1,FLT4,KDR,PTK6,RET,SRC,TEK,VEGFA}

> <broad_moa>
{"EGFR inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{Vandetinib,"HSDB 8198",2ivu,Vandetanib,443913-73-3,443913733,Zactima,ZD6474,Caprelsa,"vandetanib (zd6474)","ZD 6474",ZD-6474,UNII-YO460OQ37K,UNIIYO460OQ37K,C22H24BrFN4O2,CHEMBL24828,YO460OQ37K,CHEBI:
49960,GNF-PF-2188,GNFPF2188,MFCD07772346,NCGC00167513-01,NCGC0016751301,DSSTox_CID_26681,DSSToxCID26681,DSSTox-CID-26681,"DSSTox CID 26681",DSSTox,T1656,760766,S1046,"NSC 760766",vandetanib,VANDETANIB
}

> <pdid>
PD003329

> <targets>
{"EGFR(HER) | VEGFR-PDGFR",PDGFR,RET,KIT,VEGFR,FMS}

> <classes>
{"Kinase inhibitor"}

> <pubchem_cids>
{3081361}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 39 44  0  0  0  0            999 V2000
    5.0503   -7.2216    0.0000 C   0  0
    3.6063   -6.8158    0.0000 O   0  0
    3.2346   -5.3617    0.0000 C   0  0
    1.7911   -4.9538    0.0000 C   0  0
    1.4226   -3.4998    0.0000 C   0  0
    2.4975   -2.4536    0.0000 C   0  0
    2.1312   -0.9982    0.0000 C   0  0
    3.1600    0.0000    0.0000 N   0  0
    2.7200    1.4900    0.0000 C   0  0
    4.2100    1.1700    0.0000 C   0  0
    4.6600   -0.2800    0.0000 C   0  0
    3.6100   -1.4000    0.0000 C   0  0
    2.1300   -1.0700    0.0000 N   0  0
    1.6600    0.3700    0.0000 C   0  0
    0.7534   -1.7821    0.0000 C   0  0
   -0.5117   -0.9762    0.0000 C   0  0
   -1.8422   -1.6688    0.0000 C   0  0
   -1.9077   -3.1673    0.0000 C   0  0
   -0.6427   -3.9733    0.0000 C   0  0
    0.6879   -3.2808    0.0000 N   0  0
   -3.2389   -3.8602    0.0000 C   0  0
   -3.3022   -5.3590    0.0000 C   0  0
   -4.6316   -6.0536    0.0000 C   0  0
   -4.6978   -7.5530    0.0000 O   0  0
   -6.0290   -8.2462    0.0000 C   0  0
   -6.0953   -9.7455    0.0000 C   0  0
   -4.8303  -10.5517    0.0000 C   0  0
   -6.1608  -11.2441    0.0000 C   0  0
   -7.4257  -10.4383    0.0000 O   0  0
   -5.8979   -5.2496    0.0000 C   0  0
   -5.8348   -3.7510    0.0000 N   0  0
   -6.9059   -2.7020    0.0000 N   0  0
   -6.2387   -1.3586    0.0000 C   0  0
   -4.7548   -1.5780    0.0000 C   0  0
   -3.7061   -0.5080    0.0000 C   0  0
   -2.6562    0.5633    0.0000 N   0  0
   -4.5054   -3.0563    0.0000 C   0  0
    3.9410   -2.8616    0.0000 C   0  0
    4.3095   -4.3156    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 23 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  3  0
 34 37  2  0
 37 21  1  0
 37 31  1  0
  6 38  1  0
 38 39  2  0
 39  3  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33426

> <plate>
NCI_AODXI_1

> <well>
B11

> <supplier_cmpd_name>
Selpercatinib

> <ctcr_id>
14970

> <supplier_cmpd_id>
Selpercatinib

> <smiles>
COc1ccc(CN2C3CC2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LOXO-292,HY-114370,Selpercatinib,Selpercatinib}

> <pdid>
PD098096

> <targets>
{RET}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
NCI_AOD_11
  SciTegic11012413022D

 38 39  0  0  1  0            999 V2000
   -6.4717  -14.5676    0.0000 C   0  0
   -6.0099  -13.1405    0.0000 C   0  0
   -4.5425  -12.8257    0.0000 N   0  0
   -3.5342  -13.9374    0.0000 C   0  0
   -2.0679  -13.6212    0.0000 C   0  0
   -4.0804  -11.3978    0.0000 C   0  0
   -2.6130  -11.0830    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 N   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
    8.9536   -4.6590    0.0000 O   0  0
    8.9536   -6.1590    0.0000 C   0  0  1  0  0  0
    7.6536   -6.9090    0.0000 C   0  0
    6.3536   -6.1590    0.0000 C   0  0
    6.3536   -4.6590    0.0000 O   0  0
    5.0543   -6.9086    0.0000 O   0  0
   10.2536   -6.9090    0.0000 C   0  0
   10.2536   -8.4090    0.0000 O   0  0
   11.5529   -6.1594    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 17  1  0
 27 21  1  0
 15 28  2  0
 28 11  1  0
 28 29  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33427

> <plate>
NCI_AODXI_1

> <well>
C11

> <supplier_cmpd_name>
Sunitinib

> <ctcr_id>
7456

> <supplier_cmpd_id>
Sunitinib

> <smiles>
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C.O[C@@H](CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sunitinib malate",341031-54-7,341031547,Sutent,"SU011248 L-malate salt","SU011248 Lmalate salt",PHA-290940AD,PHA290940AD,UNII-LVX8N1UT73,UNIILVX8N1UT73,SU010398,"SU 011248",SU-11248,SU11248,LVX8N1UT
73,"SU-011248 L-malate salt",SU011248,MFCD08282795,SU-010398,"SU 11248","Sunitinib malate (USAN)","PDGF TK antagonist",S1042,sunitinib,"Sunitinib Malate"}

> <pdid>

> <targets>
{VEGFR-PDGFR,c-Kit,Flt,VEGFR,PDGFR}

> <classes>
{}

> <pubchem_cids>
{6456015}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 41 45  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    5.2508    0.0000 C   0  0
    0.0012    6.0029    0.0000 C   0  0
    0.0036    7.5029    0.0000 C   0  0
    1.3038    8.2509    0.0000 C   0  0
    2.6016    7.4988    0.0000 C   0  0
    2.5993    5.9988    0.0000 C   0  0
    3.8971    5.2468    0.0000 F   0  0
   -0.8657    5.5043    0.0000 O   0  0
   -2.7770    1.0106    0.0000 C   0  0
   -3.7431   -0.1369    0.0000 C   0  0
   -5.2199    0.1259    0.0000 C   0  0
   -5.7307    1.5362    0.0000 C   0  0
   -4.7647    2.6838    0.0000 N   0  0
   -3.2879    2.4210    0.0000 C   0  0
   -2.3238    3.5712    0.0000 C   0  0
   -2.6657    4.5109    0.0000 C   0  0
   -1.3389    3.3977    0.0000 C   0  0
   -3.2324   -1.5473    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    6.4870   -5.2605    0.0000 C   0  0
    7.7833   -6.0152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18  8  1  0
 16 19  1  0
 15 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 21 27  1  0
 12 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 29 37  1  0
  4 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33428

> <plate>
NCI_AODXI_1

> <well>
D11

> <supplier_cmpd_name>
Sotorasib

> <ctcr_id>
16251

> <supplier_cmpd_id>
Sotorasib

> <smiles>
CC1CN(CCN1C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CN=C5C(C)C)C)C(=O)C=C

> <pd_targets>

> <pathway_gtopdb>

> <pathway_chembl>

> <pathway_reactome>

> <broad_targets>

> <broad_moa>

> <synonyms>
{Sotorasib}

> <pdid>

> <targets>
{KRAS}

> <classes>

> <pubchem_cids>

$$$$
NCI_AOD_11
  SciTegic11012413022D

 31 35  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -4.9332   -9.4862    0.0000 C   0  0
   -5.5417  -10.8581    0.0000 N   0  0
   -7.0331  -11.0180    0.0000 C   0  0
   -4.6579  -12.0701    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -3.1693  -11.9101    0.0000 O   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 15  1  0
 13 30  1  0
 30  9  1  0
 30 31  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33429

> <plate>
NCI_AODXI_1

> <well>
E11

> <supplier_cmpd_name>
Topotecan hydrochloride

> <ctcr_id>
6110

> <supplier_cmpd_id>
Topotecan hydrochloride

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O

> <pd_targets>
{CASP7,HIF1A,HBB,CASP1,LEF,LMNA,BRCA1,RORC,KEAP1,NFE2L2,TOP1,MAPT,GLF,KMT2A,MEN1,IMPA1,RMLC,LANA1,SLC22A2,SLC47A2,TOP2A,TOP2B,EPAS1,CYP3A4,SLC47A1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Secreted protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator",Transporter,Protease,"Nuclear receptor",Isomerase,Read
er,Hydrolase,"Electrochemical transporter","Cytochrome P450","Cysteine protease","Metallo protease","Nuclear hormone receptor subfamily 1",Bromodomain,"SLC superfamily of solute carriers","Cytochrome 
P450 family 3","Cysteine protease CD clan","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug
 and toxin extrusion transporters","Cytochrome P450 family 3A","Cysteine protease C14 family","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4
"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","Nuclear hormone receptors","DNA topoisomerases","Chromatin modifying enzymes","Inositol phosphate turnover","SLC superfamily of solute car
riers","Cytochrome P450","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","Inositol monophosphatase","SLC22 family of organic cation and a
nion transporters","SLC47 family of multidrug and toxin extrusion transporters","CYP3 family","C14: Caspase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Programmed Cell Death","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)",Disease,"Cell Cycle","DNA Repair","Metabolism of proteins","Neuronal System",Metabol
ism,"Transport of small molecules",Apoptosis,"Cellular responses to stress","Innate Immune System","RNA Polymerase II Transcription","Infectious disease",Mitotic,"DNA Double-Strand Break Repair","Post
-translational protein modification","Transmission across Chemical Synapses","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Metabolism of lipids","Intrinsic Pathway for Apopto
sis","Cellular response to hypoxia","Neutrophil degranulation","Generic Transcription Pathway","Uptake and actions of bacterial toxins","M Phase","Homology Directed Repair",SUMOylation,"Neurotransmitt
er receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Apoptotic factor-mediated response","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Uptake and func
tion of anthrax toxins","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate 
target proteins","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX1","Organic cation/anion/zwitterion transport","Biosynthesis of DHA-derived SPMs","Cytochrome
 c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration",
"SUMOylation of DNA replication proteins","Post NMDA receptor activation events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Organic cation transport","Bio
synthesis of maresins","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Homologous DN
A Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pair
ing and strand exchange"}

> <broad_targets>
{TOP1,TOP1MT}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW119,"Topocecan free base",9-Dimethylaminomethyl-10-hydroxycamptothecin,9Dimethylaminomethyl10hydroxycamptothecin,topotecan,123948-87-8,123948878,Hycamtin,"Topotecan lactone",Hycamptamine,Topotec
ane,Topotecanum,"Topotecane (INN-French)","Topotecane (INNFrench)","Topotecanum (INN-Latin)","Topotecanum (INNLatin)",(S)-Topotecan,(S)Topotecan,UNII-7M7YKX2N15,UNII7M7YKX2N15,CHEMBL8,T1174,Prestw-119
6,"Topotecan hydrochloride",Topotecan}

> <pdid>
PD003417

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60700}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 34 36  0  0  1  0            999 V2000
    8.8701    2.9112    0.0000 Na  0  3
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 C   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -7.7905    6.0070    0.0000 N   0  0
   -7.7883    7.5078    0.0000 C   0  0
   -9.0865    8.2609    0.0000 C   0  0
   -9.0844    9.7609    0.0000 Cl  0  0
   -9.0931    5.2615    0.0000 C   0  0
  -10.3904    6.0160    0.0000 C   0  0
  -11.6923    5.2710    0.0000 Cl  0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8887   -1.4031    0.0000 O   0  0
    4.9055   -2.5070    0.0000 P   0  0
    4.4576   -3.9386    0.0000 O   0  0
    5.9212   -3.6108    0.0000 O   0  0
    6.3693   -2.1795    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 12 23  2  0
 23 24  1  0
 24 25  2  0
 25  6  1  0
 25 10  1  0
  7 26  1  0
 26  3  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 29  3  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
M  CHG  1   1   1
M  END
> <name>
NCI_AOD_11

> <id>
33430

> <plate>
NCI_AODXI_1

> <well>
G11

> <supplier_cmpd_name>
Estramustine phosphate sodium

> <ctcr_id>
1041

> <supplier_cmpd_id>
Estramustine phosphate sodium

> <smiles>
[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O[P](O)(O)=O

> <pd_targets>
{PTPN6,PTPN11,PTPN1,ESR2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Phosphatase,"Nuclear receptor","Protein Phosphatase","Nuclear hormone receptor subfamily 3","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 3 group A"
,"Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Phosphatases,"Nuclear hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Signal Transduction","Cytokine Signaling in Immune system","Innate Immune System","RNA Polymerase II Transcription","Intracellular signaling by seco
nd messengers","Interferon Signaling","Toll-like Receptor Cascades","Generic Transcription Pathway","PIP3 activates AKT signaling","Interferon alpha/beta signaling","Toll Like Receptor 4 (TLR4) Cascad
e","Transcriptional Regulation by MECP2","Negative regulation of the PI3K/AKT network","Regulation of IFNA signaling","MyD88-independent TLR4 cascade","MECP2 regulates neuronal receptors and channels"
,PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{ESR1,ESR2,MAP1A,MAP2}

> <broad_moa>
{"DNA synthesis inhibitor","microtubule inhibitor"}

> <synonyms>
{"Emcyt (Pharmacia)","Estramustine disodium phosphate",NSC702294,NSC-702294,702294,"NSC 702294","Estramustine phosphate sodium"}

> <pdid>
PD014231

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{54611422}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 58 63  0  0  1  0            999 V2000
    2.2495    2.6548    0.0000 C   0  0
    3.6576    2.1380    0.0000 C   0  0
    4.8089    3.0995    0.0000 O   0  0
    3.9139    0.6592    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2111   -2.0379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
   -8.8084   -2.5367    0.0000 N   0  0
   -7.5082   -3.2863    0.0000 C   0  0
   -6.6426   -2.7855    0.0000 O   0  0
   -7.5062   -4.7871    0.0000 O   0  0
   -6.2060   -5.5367    0.0000 C   0  0
   -6.2047   -6.5367    0.0000 C   0  0
   -4.9077   -4.7855    0.0000 C   0  0
   -4.9061   -6.2852    0.0000 C   0  0
  -10.1097   -0.2849    0.0000 C   0  0
  -11.4107   -1.0316    0.0000 C   0  0
  -12.7078   -0.2783    0.0000 C   0  0
  -12.7041    1.2217    0.0000 C   0  0
  -11.4032    1.9684    0.0000 C   0  0
  -10.1060    1.2152    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -1.4900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 34 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 28 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  2  0
 50 55  1  0
 55 25  1  0
 55 56  1  0
 55 57  1  0
 49 58  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33431

> <plate>
NCI_AODXI_1

> <well>
I11

> <supplier_cmpd_name>
Docetaxel

> <ctcr_id>
4639

> <supplier_cmpd_id>
Docetaxel

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{MAPK1,FFP,FTL,KMT2A,MEN1,RORC,KIF11,EGFR,GHRHR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,NOD2,ABCB11,CYP3A4,TACR2,TUBB5,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor","Structural protein",Transporter,Kinase,Transferase,Reader,"Nuclear receptor"
,"Family B G protein-coupled receptor","Primary active transporter","Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide
 receptor (family B GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","TK protein k
inase group","Glucagon-like receptor","ABCB subfamily","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase MAPK fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase EGFR family","Growth hormone-releasing hormone receptor","Cytochrome P450 3A4","Neurokinin receptor","Nuclear horm
one receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Kinesins,"Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporte
r family","Cytochrome P450",Tubulins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Receptor kinases","Glucagon receptor family","Pattern recognition receptors","
ABCB subfamily","CYP3 family","Tachykinin receptors","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","NOD-like receptor family","ERK sub
family","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Disease,Metabolism,"Cell Cycle","Metabolism of proteins","Innate Immune System","Membrane Traffick
ing","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Metabolism of lipids",Mitotic,"Post-translational protein modification","Toll-like Receptor Cascades","trans-Golgi Netw
ork Vesicle Budding","Generic Transcription Pathway","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR downstream signalling","Leishmania infection","Metabolism of steroids","Biosynthesis of spec
ialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G2-G2/M phases",SUMOylation,"Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional regulatio
n by RUNX3","Golgi-to-ER retrograde transport","G alpha (q) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","G2/M Transition","SUMO E3 ligases SUMOylate target proteins","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","COPI-de
pendent Golgi-to-ER retrograde traffic","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts"
,"Biosynthesis of maresins","Peptide ligand-binding receptors","Centrosome maturation","SUMOylation of intracellular receptors","MAP kinase activation","EGFR Transactivation by Gastrin","ADORA2B media
ted anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Tachykinin receptors bind tachykinins","Loss of 
proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mi
totic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW118,"Docetaxel (Taxotere)",SMR000059010,Docetaxel/,MLS000069455,MLS000759480,MLS001423968,SCHEMBL5553029,CHEMBL1510899,MolPort-006-823-826,MolPort006823826,HMS2051A12,HMS3715N15,"Docetaxel(Taxot
ere)/UK 427857",ABP000473,ABP000761,BBL102375,STL556176,ZINC95546207,A,T0186,T1034,SAM001246689,Prestw-1180,"Docetaxel trihydrate",Docetaxel,CPD000059010}

> <pdid>
PD003020

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11970251}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 19 19  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Cl  0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9139    5.2448    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33432

> <plate>
NCI_AODXI_1

> <well>
K11

> <supplier_cmpd_name>
Chlorambucil

> <ctcr_id>
2305

> <supplier_cmpd_id>
Chlorambucil

> <smiles>
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl

> <pd_targets>
{SLCO1B3,PMP22,HIF1A,TSHR,MAPT,CYP2D6,CHRM1,THPO,GMNN,NFKB1,LMNA,AKR1B1,TGR}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Transcription factor","Membrane receptor","Other cytosolic protein",Enzyme,"Other nuclear protein","Electrochemical transporter","Family A G protein-coupled recept
or","Cytochrome P450",Oxidoreductase,"SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","SLC21/SLCO family of 
organic anion transporting polypeptides","Glycohormone receptor","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"SLC superfamily of solute carriers","G protein-coupled receptors","Cytochrome P450","1.-.-.- Oxidoreductases","SLCO family of organic anion transporting polypeptides",
"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Cellular responses to external stimuli",Disease,"Neuronal System","Signal Transduction",Hemostasis,"Cell Cycle","Immune System","Metabolism of lipids","Nervous sys
tem development","Cellular responses to stress","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and aggregatio
n",Mitotic,"Cytokine Signaling in Immune system","Metabolism of steroids","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cellular response to hypoxia","Leishmania infection","Neurot
ransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Mitotic G1 phase and G1/S transitio
n","Signaling by Interleukins","M Phase","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Acti
vation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Interleukin-1 family signaling","Mitotic Meta
phase and Anaphase","Metabolism of steroid hormones","Recycling of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xen
obiotics,"Amine ligand-binding receptors","Activation of the pre-replicative complex","Interleukin-1 signaling","Mitotic Anaphase","Pregnenolone biosynthesis","ADORA2B mediated anti-inflammatory cytok
ines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Init
iation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{RESTW107,chlorambucil,305-03-3,305033,Ambochlorin,Chloroambucil,Leukeran,Chloraminophen,Chlorbutin,Chloraminophene,Chlorobutine,Amboclorin,Chlorbutine,Chlorobutin,Linfolizin,Linfolysin,Ecloril,Elcori
l,"Phenylbutyric acid nitrogen mustard",Chlocambucil,Lymphol,T0975,3088,C0253,SAM002564202,1500171,Prestw-1079,"NSC 3088",Chlorambucil,CPD000058372,CHLORAMBUCIL}

> <pdid>
PD002434

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent","Alkylating agent"}

> <pubchem_cids>
{2708}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 14 13  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 S   0  0
   10.3999   -1.5000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   11.6988   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33433

> <plate>
NCI_AODXI_1

> <well>
M11

> <supplier_cmpd_name>
Busulfan

> <ctcr_id>
2614

> <supplier_cmpd_id>
Busulfan

> <smiles>
C[S](=O)(=O)OCCCCO[S](C)(=O)=O

> <pd_targets>
{TSHR,ALDH1A1,KDM4E,LEF,LMNA,ALOX15,MMP9}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Protease,"Peptide receptor (family A GPCR)","Lysine demethylase",
"Metallo protease","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAE clan","Metallo protease MAM clan","Metallo protease M34 family","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","Glycoprotein hormone receptors","1.14.11.- Histone demethylases",Lipo
xygenases,"MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Developmental Biology","Infectious disease","Biological oxidations",Mitotic,"Metabolism of lipids","Nervous system development","Leishmania infection","Phase I - Func
tionalization of compounds","Uptake and actions of bacterial toxins","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Leishmania parasite growth and survival","Et
hanol oxidation","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Anti-inflammatory response favouring Leishmania par
asite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",
"Biosynthesis of DPAn-3-derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{busulfan,55-98-1,55981,Myleran,Busulphan,Sulphabutin,Myelosan,Leucosulfan,Busulfex,Citosulfan,Mielucin,Misulban,Mitostan,Myeloleukon,Mylecytan,Sulfabutin,Mablin,Mielevcin,Milecitan,Mielosan,Mileran,"
butane-1,4-diyl dimethanesulfonate","butane1,4diyl dimethanesulfonate",Buzulfan,1,4-Di,4Di,T0923,750,NSC750,SAM002554887,1500152,Prestw-1179,"NSC 750
NSC 750",Busulfan,CPD000058613,BUSULFAN}

> <pdid>
PD002449

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2478}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 76 83  0  0  1  0            999 V2000
    3.9075   -3.7444    0.0000 C   0  0
    2.6060   -2.9986    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -2.5951    7.5008    0.0000 O   0  0
   -1.2942    8.2494    0.0000 C   0  0
   -1.2890    9.7494    0.0000 C   0  0
    0.0126   10.4949    0.0000 C   0  0
    0.0147   11.9958    0.0000 O   0  0
   -1.2835   12.7488    0.0000 C   0  0
   -1.2836   14.2488    0.0000 C   0  0
   -2.5827   14.9988    0.0000 C   0  0
   -2.5827   16.4988    0.0000 O   0  0
   -3.8817   14.2488    0.0000 C   0  0
   -5.1807   14.9988    0.0000 O   0  0
   -3.8817   12.7488    0.0000 C   0  0
   -5.1807   11.9988    0.0000 C   0  0
   -2.5826   11.9988    0.0000 O   0  0
    1.3091    9.7405    0.0000 C   0  0
    2.6107   10.4860    0.0000 O   0  0
    1.3039    8.2405    0.0000 C   0  0
    2.6004    7.4860    0.0000 C   0  0
    0.0023    7.4949    0.0000 O   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6129   -7.4958    0.0000 O   0  0
   -1.3147   -8.2488    0.0000 C   0  0
   -1.3146   -9.7488    0.0000 C   0  0
   -0.0155  -10.4988    0.0000 C   0  0
   -0.0186  -11.9997    0.0000 O   0  0
   -1.3194  -12.7482    0.0000 C   0  0
   -1.3247  -14.2483    0.0000 C   0  0
   -2.6263  -14.9938    0.0000 C   0  0
   -3.9452  -15.7083    0.0000 C   0  0
   -1.3125  -15.7176    0.0000 O   0  0
   -3.9228  -14.2393    0.0000 C   0  0
   -5.2244  -14.9848    0.0000 O   0  0
   -3.9176  -12.7393    0.0000 C   0  0
   -5.2140  -11.9848    0.0000 C   0  0
   -2.6160  -11.9938    0.0000 O   0  0
    1.2835   -9.7488    0.0000 C   0  0
    2.5825  -10.4988    0.0000 O   0  0
    1.2835   -8.2488    0.0000 C   0  0
    2.5825   -7.4988    0.0000 C   0  0
   -0.0155   -7.4988    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 O   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1985   -2.9860    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    6.4964    0.7591    0.0000 C   0  0
    7.7996   -1.4883    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 16  1  0
 14 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 12  1  0
 10 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34  8  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37  6  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40  4  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 50  1  0
 48 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 46  1  0
 44 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  1  0
 69 42  1  0
  3 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  6
 72 74  1  0
 74 75  1  1
 74 76  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33434

> <plate>
NCI_AODXI_1

> <well>
O11

> <supplier_cmpd_name>
Plicamycin

> <ctcr_id>
71

> <supplier_cmpd_id>
Plicamycin

> <smiles>
CO[C@@H]([C@@H]1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1OC6CC(OC7CC(OC8CC(C)(O)C(O)C(C)O8)C(O)C(C)O7)C(O)C(C)O6)C(=O)[C@@H](O)[C@@H](C)O

> <pd_targets>
{NR1I2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{plicamycin,Mitramycin,"mithramycin a","Aureolic acid","Aurelic acid","Antibiotic LA 7017",18378-89-7,18378897,A-2371,A2371,NSC24559,PA-144,PA144,"MTM A",CHEMBL413720,SCHEMBL14066059,NSC760145,AKOS030
213136,CCG-208236,CCG208236,EC-7071,EC7071,NSC-760145,NCGC00160390-01,NCGC0016039001,NCI60_004287,NCI60004287,NCI60-004287,"NCI60 004287",24559,"NSC 24559",Plicamycin}

> <pdid>
PD004081

> <targets>
{Antibiotic,Bacterial,DNA/RNA Synthesis}

> <classes>
{Nucleic Acid Synthesis Inhibitors,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6326719}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 32 34  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9887    2.9364    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33435

> <plate>
NCI_AODXI_1

> <well>
A12

> <supplier_cmpd_name>
Sorafenib

> <ctcr_id>
6031

> <supplier_cmpd_id>
Sorafenib

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

> <pd_targets>
{EPHA6,RAF1,MKNK2,EPHA5,FLT4,FLT3,MAPK12,HTR7,BRAF,CSF1R,CDK17,CDK14,AURKA,AXL,CAMK2B,RET,FGR,MAP2K5,ARAF,KDR,CDK8,KIT,MAPK14,FRK,EPHA8,ABL2,EPHA4,SLK,FGFR1,RIPK2,NTRK1,STK36,LCK,MAPK13,STK33,TNNI3K,D
DR2,LYN,AURKC,TAOK3,PDGFRB,MYLK3,ABL1,STK10,CLK1,TTK,MAPK15,CIT,TEK,HTR6,CDK7,SRMS,MINK1,KMT2A,MEN1,FGFR2,EPHA2,FGFR3,TAOK1,CDK19,DDR1,EPHB4,FLT1,MYLK2,CDK2,HIPK2,MAPK11,EPHA7,MAP4K5,LIMK1,MAPK9,HIPK4
,EPHA3,MKNK1,SRPK1,TNK1,AURKB,CDKL2,CDKL3,HIPK1,CCNC,MAPK1,EGFR,TGFBR2,HTR2B,CDK5,MAP3K20,MAP4K4,PDGFRA,TIE1,RPS6KA6,FYN,EPHB1,EPHB2,NTRK2,TNIK,NTRK3,MUSK,HIPK3,EPHA1,IRAK1,RORC,MERTK,EPHB6,NLK,MAPK3,
DYRK3,CDK3,NTSR1,RPS6KB1,PLK2,MAP3K7,LIMK2,HCK,HTR2C,CDK15,HTR2A,EPHX2,PLK4,MAP4K1,CDPK1,HTR5A,MYO3B,ABCB11,CSNK1A1,MAP3K19,MET,TAOK2,CSK,JAK3,BLK,RIPK1,CCNA2,HTR1A,SRC,GSK3B,INSR,CA7,CYP19A1,MAP2K1,R
IPK3,PAX8,LMP1,MC4R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor",Protease,"Primary ac
tive transporter",Lyase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Serine prote
ase","ATP-binding cassette","Cytochrome P450 family 19","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Other protein
 kinase group","STE protein kinase group","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","ABCB subfamily",
"CK1 protein kinase group","Cytochrome P450 family 19A","Tyrosine protein kinase Eph family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase VEGFR family"
,"Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase CDK family","Other protein kinase AUR family","Tyrosine protein kinase Axl family","
CAMK protein kinase CAMK2 family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","STE protein kinase ST
E20 family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Trk family","Other protein kinase ULK family","CAMK protein kinase unique family","TKL prote
in kinase MLK family","Tyrosine protein kinase DDR family","CAMK protein kinase MLCK family","CMGC protein kinase CLK family","Other protein kinase TTK family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Tie family","CMGC protein kinase DYRK family","TKL protein kinase LISK family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ack family","CMGC protein kinase CDKL family
","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","AGC protein kinase RSK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Nuclear hormone recepto
r subfamily 1 group F member 3","Neurotensin receptor","Other protein kinase PLK family","Serine protease S33 family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protei
n kinase Met family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Melanocor
tin receptor","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","STE protein kina
se SLK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE pr
otein kinase MSN subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase JNK su
bfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","Tyrosine prot
ein kinase SrcA","CMGC protein kinase nmo subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase p70 subfamily","Other protein kinase PLK2","TKL protein kinase TAK1 subfamily","STE prote
in kinase NinaC subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"ATP-binding cassette transporter family","Carbonic an
hydrases","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","STE: Homologs of ye
ast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Neurotensin receptors","ABCB subfamily","CK1: Casein kinase 1",CYP11,CYP1
7,CYP19,"CYP20 and CYP21 families","Melanocortin receptors","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP k
inases)","Cyclin-dependent kinase (CDK) family","Other protein kinases","CAMK2 family","STE7 family","STE20 family","CAMK-unique family","Myosin Light Chain Kinase (MLCK) family","CLK family","DMPK fa
mily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","SRPK family","Cyclin-dependent kinase-like (CDKL) family","RSK family","Casein kinase 1 (CK1) family","Glycogen sy
nthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","RAF family","MKN subfamily","p38 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","CDK8
 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Unc-51-like kinase (ULK) family","Mixed Lineage Kinase (MLK) family","TAO subfamily","TTK family","Erk7 subfamily","Oth
er DMPK family kinases","CDK7 subfamily","MSN subfamily","CDK1 subfamily","HIPK subfamily","KHS subfamily","LIM domain kinase (LISK) family","JNK subfamily","ERK subfamily","Receptor serine/threonine 
kinase (RSTK) family","CDK5 subfamily","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Dyrk2 subfamily","p70 subfamily","Polo-like kinase (PLK) family","NinaC
 subfamily","STE20 subfamily","GSK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 r
eceptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RT
Ks: Neurotrophin receptor/Trk family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","LIMK subfamily","Ack family","Type I RTKs
: ErbB (epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","MLK subfamily","Type IX RTKs: MuSK","TAK1 subfamily","Type X RTKs: HGF (hepatocyte growth factor) recepto
r family","Csk family","Janus kinase (JakA) family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Immune System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle",Metabolism,Hemostasis,"Nervous system development","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Transm
ission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Intracellular signaling by second messengers","Non-integrin 
membrane-ECM interactions","Signaling by Rho GTPases","Signaling by Non-Receptor Tyrosine Kinases","Cellular responses to stress",Mitotic,"Metabolism of lipids","Signaling by GPCR","ECM proteoglycans"
,"Cell surface interactions at the vascular wall","Signaling by WNT","MTOR signalling","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Biological oxidations","Axon guid
ance","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by Insulin receptor","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynapt
ic signal transmission","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by KIT in disease","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","HIV Infection","Neutrophil degranulation","RHO GTPase Effectors","Signaling by PTK6","Cellular Senescence","M Phase","Regulation of lipid metabolism by PPARalpha","Signaling by FGFR","GPCR downs
tream signalling","Signaling by TGF-beta Receptor Complex in Cancer","GPCR ligand binding","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","mTORC1-mediated signalling","Biosyn
thesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Metabolism of steroids","Signaling by WNT in cancer","Signaling by Interleukins","SARS-CoV Infections","Phase I - Functio
nalization of compounds","EPH-Ephrin signaling","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Leishmania parasite grow
th and survival","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","RET signaling","Signaling by 
RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","Signaling by ROBO receptors","Signaling by
 FGFR1 in disease","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Parasite infection","RHO GTPases activate CIT","HIV Life Cycle","PTK6 Down-Regulation","Oxidative S
tress Induced Senescence","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","PPARA activates gene expression","Semaphorin interactions","Signaling by FGF
R4","G alpha (q) signalling events","Loss of Function of SMAD2/3 in Cancer","Class A/1 (Rhodopsin-like receptors)","Drug resistance of PDGFR mutants","Signaling by NTRK3 (TRKC)","Transcriptional regul
ation by RUNX3","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Biosynthesis of DHA-derived SPMs","G2/M Transition","Bile acid and bile salt metabolism","Signaling by AMER1 mutants","Interleukin
-2 family signaling","Transcriptional regulation by RUNX1","SARS-CoV-1 Infection","Cytochrome P450 - arranged by substrate type","EPHA-mediated growth cone collapse","Negative regulation of MAPK pathw
ay","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activ
ity","Post NMDA receptor activation events","Signalling to ERK5","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","D
asatinib-resistant KIT mutants","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Role of ABL in ROBO-SLIT signaling","FGFR1 mutant receptor activation","The ro
le of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","S
ignaling by FGFR3 point mutants in cancer","Mitotic Anaphase","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Negative regulation of FGFR4 signaling","Gastrin-CREB signalling pathw
ay via PKC and MAPK","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Amine ligand-binding receptors","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Activated NTRK3 signals throu
gh PI3K","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Centrosome maturation","Synthesis of bile 
acids and bile salts","Truncations of AMER1 destabilize the destruction complex","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","SARS-CoV-1 Genome Replic
ation and Transcription","Endogenous sterols","Negative feedback regulation of MAPK pathway","PI3K Cascade","Signalling to RAS","ADORA2B mediated anti-inflammatory cytokines production","Prolonged ERK
 activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","MAP kinas
e activation","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Transcrip
tion of the HIV genome","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Sema4D induced cell mig
ration and growth-cone collapse","Spry regulation of FGF signaling","EGFR Transactivation by Gastrin","Serotonin receptors","Nef and signal transduction","NGF-independant TRKA activation","CD163 media
ting an anti-inflammatory response","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","p38MAPK events","ARMS-mediated activation","Ras activation upon 
Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation
","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","RSK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes
","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongatio
n complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRAF,DDR2,FGFR1,FLT1,FLT3,FLT4,KDR,KIT,PDGFRB,RAF1,RET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"AY 43900",Sorafenib,284461-73-0,284461730,Nexavar,"BAY 43-9006","BAY 439006",UNII-9ZOQ3TZI87,UNII9ZOQ3TZI87,"Sorafenib free base","284461-73-0 (free base)","284461730 (free base)",100012-18-8,100012
188,BAY-43-9006,BAY439006,9ZOQ3TZI87,CHEMBL1336,DTXSID7041128,CHEBI:50924,MFCD06411450,"Sorafenib (Nexavar)","Donafenib (Sorafenib D3)",T0093L,747971,10009644,S7397,"NSC 747971",sorafenib,"Sorafenib T
osylate",SORAFENIB,"Sorafenib tosylate"}

> <pdid>
PD003493

> <targets>
{B-Raf,PDGFR,Raf,RAF,KIT,VEGFR2/3,Apoptosis,Autophagy,Ferroptosis,FLT3,VEGFR}

> <classes>
{Raf/PDGF/VEGFR inhibitor,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{216239}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
NCI_AOD_11

> <id>
33436

> <plate>
NCI_AODXI_1

> <well>
C12

> <supplier_cmpd_name>
Clofarabine

> <ctcr_id>
7109

> <supplier_cmpd_id>
Clofarabine

> <smiles>
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F

> <pd_targets>
{RRM2,PDE2A,RRM1,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Phosphodiesterase,Transferase,"Phosphodiesterase 2","Phosphodiesterase 2A"}

> <pathway_chembl>
{Enzymes,"1.17.4.1 Ribonucleoside-diphosphate reductases","Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Cell Cycle",Hemostasis,Metabolism,Mitotic,"Platelet homeostasis","Metabolism of nucleotides","Mitotic G1 phase and G1/S transition","Nitric oxide stimulates guanylate cyclase","Interconversion of nu
cleotide di- and triphosphates","G1/S Transition","cGMP effects","G1/S-Specific Transcription","E2F mediated regulation of DNA replication","Inhibition of replication initiation of damaged DNA by RB1/
E2F1"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Clofarabine,123318-82-1,123318821,Clolar,Evoltra,Clofarex,CAFdA,Cl-F-Ara-A,ClFAraA,C1-F-Ara-A,C1FAraA,UNII-762RDY0Y2H,UNII762RDY0Y2H,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-a
mine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)9Hpurin6amine,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)adenine,CHEBI:681569,762RDY0Y2H,
T0297,S1218,clofarabine}

> <pdid>
PD001322

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{119182}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 11 12  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33437

> <plate>
NCI_AODXI_1

> <well>
E12

> <supplier_cmpd_name>
Thioguanine

> <ctcr_id>
11333

> <supplier_cmpd_id>
Thioguanine

> <smiles>
c1nc2c([nH]1)c(=S)nc([nH]2)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Thioguanine,6Thioguanine,thioguanine,154-42-7,154427,Tioguanine,2-Amino-6-mercaptopurine,2Amino6mercaptopurine,6-Mercaptoguanine,6Mercaptoguanine,Tioguanin,Tabloid,Lanvis,2-Amino-6-purinethiol,2Ami
no6purinethiol,"2-Amino 6MP","2Amino 6MP",2-Aminopurin-6-thiol,2Aminopurin6thiol,2-Aminopurine-6-thiol,2Aminopurine6thiol,2-Aminopurine-6(1H)-thione,2Aminopurine6(1H)thione,"Wellcome U3B",6-Mercap,6Me
rcap,T3089,T2A2537,Thioguanine,Guanine}

> <pdid>

> <targets>
{DNMT1}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{2723601}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 32 36  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8787    3.7539    0.0000 N   0  0
    3.8682    5.2539    0.0000 C   0  0
    2.5640    5.9949    0.0000 C   0  0
    1.2702    5.2360    0.0000 N   0  0
    1.2806    3.7360    0.0000 C   0  0
    2.5847    2.9950    0.0000 C   0  0
   -0.0363    5.9747    0.0000 C   0  0
   -0.0493    7.4746    0.0000 O   0  0
   -1.3297    5.2135    0.0000 C   0  0
   -2.7509    5.2443    0.0000 C   0  0
   -1.9874    3.9532    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33438

> <plate>
NCI_AODXI_1

> <well>
G12

> <supplier_cmpd_name>
Olaparib

> <ctcr_id>
6030

> <supplier_cmpd_id>
Olaparib

> <smiles>
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5

> <pd_targets>
{PARP10,TNKS2,PARP16,PARP1,PARP3,PARP2,TNKS,PARP12,PARP15,PARP4,PARP6}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","SARS-CoV Infections","PIP3 activates AKT signaling","Influenza I
nfection","Resolution of Abasic Sites (AP sites)","SARS-CoV-1 Infection","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Translation of structural proteins","Regulation of PTEN stability and activity","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{Olaparib,763113-22-0,763113220,AZD2281,Lynparza,KU-0059436,KU0059436,"AZD 2281",AZD-2281,"Olaparib (AZD2281, Ku-0059436)","Olaparib (AZD2281, Ku0059436)",UNII-WOH1JD9AR8,UNIIWOH1JD9AR8,KU-59436,KU594
36,AZD2281(olaparib),MFCD13185161,WOH1JD9AR8,"Olaparib (AZD-2281)","Olaparib (AZD2281)",C24H23FN4O3,CHEBI:83766,AZ2281,937799-91-2,937799912,O,T3015,753686,S1060,olaparib}

> <pdid>
PD003576

> <targets>
{PARP,Autophagy,Mitophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{23725625}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 35 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0103    7.5017    0.0000 N   0  0
   -1.3123    8.2482    0.0000 C   0  0
   -2.6088    7.4938    0.0000 O   0  0
   -1.3178    9.7490    0.0000 C   0  0
   -0.0199   10.5012    0.0000 C   0  0
   -0.0223   12.0012    0.0000 C   0  0
   -1.3226   12.7491    0.0000 C   0  0
   -2.6204   11.9970    0.0000 C   0  0
   -2.6180   10.4970    0.0000 C   0  0
   -3.9158    9.7449    0.0000 C   0  0
   -3.9213   12.7452    0.0000 C   0  0
   -3.9262   14.2453    0.0000 C   0  0
   -5.2277   14.9911    0.0000 C   0  0
   -6.5243   14.2370    0.0000 C   0  0
   -7.8280   14.9805    0.0000 O   0  0
   -9.1242   14.2241    0.0000 C   0  0
  -10.4272   14.9673    0.0000 F   0  0
   -9.1168   12.7241    0.0000 F   0  0
  -10.4194   13.4675    0.0000 F   0  0
   -6.5195   12.7370    0.0000 C   0  0
   -5.2180   11.9911    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  2  0
 33 23  1  0
 12 34  1  0
 34 35  2  0
 35  9  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33439

> <plate>
NCI_AODXI_1

> <well>
I12

> <supplier_cmpd_name>
Erismodegib

> <ctcr_id>
7404

> <supplier_cmpd_id>
Erismodegib

> <smiles>
C[C@H]1CN(C[C@@H](C)O1)c2ccc(NC(=O)c3cccc(c3C)c4ccc(OC(F)(F)F)cc4)cn2

> <pd_targets>
{SMO,SHH}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{"Organelle biogenesis and maintenance",Disease,"Cilium Assembly","Diseases of signal transduction by growth factor receptors and second messengers","Cargo trafficking to the periciliary membrane","Hh
 mutants abrogate ligand secretion","BBSome-mediated cargo-targeting to cilium","HHAT G278V doesn't palmitoylate Hh-Np"}

> <broad_targets>
{SMO}

> <broad_moa>
{"smoothened receptor antagonist"}

> <synonyms>
{cc-76,cc76,NVP-LDE225(Erismodegib),NVPLDE225(Erismodegib),Erismodegib,Sonidegib,956697-53-3,956697533,LDE225,NVP-LDE225,NVPLDE225,Odomzo,LDE-225,"NVP-LDE 225","NVPLDE 225","LDE 225",UNII-0RLU3VTK5M,U
NII0RLU3VTK5M,"LDE225 (NVP-LDE225,Erismodegib)","LDE225 (NVPLDE225,Erismodegib)",0RLU3VTK5M,"Sonidegib (LDE-225)","Sonidegib (LDE225)","956697-53-3 (free base)","956697533 (free base)",Odomozo,761385,
S2151,erismodegib}

> <pdid>
PD003504

> <targets>
{Smoothened}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{24775005}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 36 37  0  0  1  0            999 V2000
    6.8594   -0.2862    0.0000 C   0  0
    5.8760    0.8464    0.0000 C   0  0
    4.4000    0.5600    0.0000 C   0  0
    4.2200   -1.1700    0.0000 N   0  0
    2.7300   -2.3100    0.0000 C   0  0
    3.3354   -3.6824    0.0000 O   0  0
    1.0600   -2.6100    0.0000 C   0  0  1  0  0  0
    0.5100   -1.7100    0.0000 C   0  0
    1.1200   -0.8600    0.0000 S   0  0
    1.1200    0.1700    0.0000 S   0  0
    0.1700    0.8900    0.0000 C   0  0
   -0.7300    0.2000    0.0000 C   0  0
   -2.2400    0.4400    0.0000 C   0  0
   -2.2400    1.3600    0.0000 C   0  0
   -3.5000    1.7400    0.0000 C   0  0  2  0  0  0
   -4.3000    0.3600    0.0000 C   0  0
   -3.0600   -0.8000    0.0000 C   0  0
   -1.5902   -0.5006    0.0000 O   0  0
   -3.6400   -2.1100    0.0000 N   0  0
   -2.7700   -3.5200    0.0000 C   0  0  2  0  0  0
   -3.7604   -4.6549    0.0000 C   0  0
   -5.2325   -4.3670    0.0000 C   0  0
   -3.2741   -6.0739    0.0000 C   0  0
   -1.3000   -4.2000    0.0000 C   0  0
   -1.5134   -5.6847    0.0000 O   0  0
    0.3800   -3.9500    0.0000 N   0  0
   -3.5000    2.9300    0.0000 O   0  0
   -1.6300    3.7800    0.0000 C   0  0
   -1.9475    5.2460    0.0000 O   0  0
    0.9600    3.7800    0.0000 C   0  0  1  0  0  0
    1.8200    2.1800    0.0000 N   0  0
    3.3500    2.1800    0.0000 C   0  0
    4.0663    3.4979    0.0000 O   0  0
    1.8359    4.9889    0.0000 C   0  0
    1.2289    6.3606    0.0000 C   0  0
    3.3274    4.8292    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26  7  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 32 33  2  0
 30 34  1  6
 34 35  1  0
 34 36  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33440

> <plate>
NCI_AODXI_1

> <well>
K12

> <supplier_cmpd_name>
Romidepsin

> <ctcr_id>
723

> <supplier_cmpd_id>
Romidepsin

> <smiles>
C/C=C/1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C

> <pd_targets>
{HDAC8,HDAC6,BRD4,HDAC9,HDAC1,HDAC2,HDAC4,HDAC3,NCOR2,HDAC7,NCOR1,HDAC10,HDAC11,HDAC5}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Mitotic,"RNA Polymerase II Transcription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers
","Disorders of Developmental Biology","M Phase","Generic Transcription Pathway","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Mitotic Metaphase and 
Anaphase","Transcriptional regulation by RUNX2","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation
 by TP53","Mitotic Anaphase","RUNX2 regulates bone development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Se
paration of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte ma
turation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Romidepsin,FK228,Depsipeptide,Istodax,"Antibiotic FR 901228",FR901228,128517-07-7,128517077,Chromadax,FK-228,"FR 901228",FR-901228,NSC-630176,NSC630176,C24H36N4O6S2,"FK 228",CHEMBL343448,CHEBI:61080,
NSC754143,UNII-CX3T89XQBK,UNIICX3T89XQBK,"Istodax (TN)",CX3T89XQBK,H,T6006,754143,"NSC 754143"}

> <pdid>
PD054134

> <targets>
{Apoptosis,HDAC}

> <classes>
{HDAC inhibitor,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5352062}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 41 45  0  0  1  0            999 V2000
    1.1523   -5.2324    0.0000 C   0  0
   -0.3159   -5.5398    0.0000 C   0  0
   -1.0619   -4.2384    0.0000 C   0  0
   -2.5532   -4.0770    0.0000 O   0  0
   -0.0548   -3.1268    0.0000 N   0  0
    1.2947   -3.7520    0.0000 C   0  0  2  0  0  0
    2.5952   -3.0030    0.0000 C   0  0
    2.5963   -1.5030    0.0000 O   0  0
    3.8947   -3.7539    0.0000 N   0  0
    3.8936   -5.2546    0.0000 C   0  0
    5.1911   -6.0073    0.0000 C   0  0
    5.1880   -7.5073    0.0000 C   0  0
    3.8874   -8.2546    0.0000 C   0  0
    2.5899   -7.5020    0.0000 N   0  0
    2.5930   -6.0020    0.0000 C   0  0
    6.4855   -8.2600    0.0000 F   0  0
    5.1952   -3.0048    0.0000 C   0  0  1  0  0  0
    5.1963   -1.5041    0.0000 C   0  0
    3.8968   -0.7548    0.0000 C   0  0
    3.8958    0.7452    0.0000 C   0  0
    5.1943    1.4961    0.0000 C   0  0
    6.4939    0.7469    0.0000 C   0  0
    6.4948   -0.7531    0.0000 C   0  0
    7.7944   -1.5022    0.0000 Cl  0  0
    6.4947   -3.7557    0.0000 C   0  0
    6.4936   -5.2557    0.0000 O   0  0
    7.7952   -3.0067    0.0000 N   0  0
    9.0946   -3.7576    0.0000 C   0  0
   10.4998   -3.3470    0.0000 C   0  0
   10.8844   -4.7969    0.0000 C   0  0
    9.4346   -5.1815    0.0000 C   0  0
   12.1828   -4.0456    0.0000 F   0  0
   10.8759   -6.2968    0.0000 F   0  0
   -0.3535   -1.6561    0.0000 C   0  0
    0.6848   -0.5808    0.0000 N   0  0
    0.2704    0.8608    0.0000 C   0  0
   -1.1853    1.2227    0.0000 C   0  0
   -2.2266    0.1430    0.0000 C   0  0
   -1.8122   -1.2986    0.0000 C   0  0
   -3.6831    0.5052    0.0000 C   0  0
   -5.1387    0.8671    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 17  9  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 30 32  1  0
 30 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 38 40  1  0
 40 41  3  0
M  END
> <name>
NCI_AOD_11

> <id>
33441

> <plate>
NCI_AODXI_1

> <well>
M12

> <supplier_cmpd_name>
Ivosidenib

> <ctcr_id>
11238

> <supplier_cmpd_id>
Ivosidenib

> <smiles>
C1CC(=O)N([C@@H]1C(=O)N(c1cc(cnc1)F)[C@@H](c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1nccc(c1)C#N

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Ivosidenib,1448347-49-6,1448347496,AG120,AG-120,Tibsovo,UNII-Q2PCN8MAM6,UNIIQ2PCN8MAM6,Q2PCN8MAM6,"1448347-49-6 (Ivosidenib)","1448347496 (Ivosidenib)",RG120,ivosidenibum,1448346-63-1,1448346631,"Ivo
sidenib (INN)","Tibsovo (TN)","Ivosidenib (USAN)","Ivosidenib (WHO-DD)","Ivosidenib (WHODD)","Ivosidenib (USAN/INN)",T3617}

> <pdid>
PD046740

> <targets>
{IDH1,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71657455}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 41 46  0  0  0  0            999 V2000
    7.8985   12.9374    0.0000 C   0  0
    7.4375   11.5100    0.0000 N   0  0
    8.4432   10.3970    0.0000 C   0  0
    7.9821    8.9696    0.0000 C   0  0
    6.5154    8.6551    0.0000 N   0  0
    5.5098    9.7682    0.0000 C   0  0
    5.9708   11.1956    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 O   0  0
    3.1904    2.6376    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 F   0  0
   -7.7988    1.4819    0.0000 F   0  0
    7.5992    3.5734    0.0000 N   0  0
    9.0668    3.8879    0.0000 C   0  0
   10.0746    2.7769    0.0000 C   0  0
   11.5407    3.0941    0.0000 C   0  0
   11.9990    4.5223    0.0000 O   0  0
   10.9912    5.6334    0.0000 C   0  0
    9.5252    5.3162    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 29 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33442

> <plate>
NCI_AODXI_1

> <well>
O12

> <supplier_cmpd_name>
Entrectinib

> <ctcr_id>
11490

> <supplier_cmpd_id>
Entrectinib

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(cc(c1)F)F)NC1CCOCC1

> <pd_targets>
{SRC,KDR,AURKA,TNK2,MAP4K2,IGF1R,NTRK2,FGFR3,MST1R,PTK6,RET,ROS1,GRK5,PTK2,SLK,MAP4K5,JAK1,ALK,NTRK3,NTRK1,JAK3,CSF1R,AXL,STK3,FGFR1,PRKCG,HIPK2,BTK,FER,CLK4,FYN,TAOK1,MET,TBK1,LTK,KIT,LYN,BLK,PKN2,CD
K7,FLT1,JAK2,PRKAA1,RPS6KA3,LCK,AURKB,FLT3,DAPK3,CAMK1D,SYK,PLK4,INSR,ABL1,FLT4,MAP4K4,PRKCQ,FRK,CLK2,LRRK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","CMGC protein kinase group","CAM
K protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","Tyrosine protein kinase Ack family","STE protein kinase STE20 fam
ily","Tyrosine protein kinase InsR family","Tyrosine protein kinase Trk family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ret family","Tyrosin
e protein kinase Sev family","AGC protein kinase GRK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase Axl family","AGC protein kinase PKC family","CMGC protein kinase DYRK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Fer family","CMGC protein k
inase CLK family","Other protein kinase IKK family","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","CMGC protein kinase CDK family","CAMK protein kinase CAMK1 family","AGC protei
n kinase RSK family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Other protein kinase PLK family","Tyrosine protein kinase Abl family","TKL protein kinase LRRK family","STE
 protein kinase KHS subfamily","AGC protein kinase GRK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MST subfamily","AGC protein kinase P
KC alpha subfamily","CMGC protein kinase HIPK subfamily","Tyrosine protein kinase SrcA","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase AMPK subfamily","AG
C protein kinase RSK subfamily","STE protein kinase MSN subfamily","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Other protein kinases","STE20 family","G protein-coupled receptor kinases (GRKs)","
Protein kinase C (PKC) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CLK family","Protein kinase N (PKN) family","Cyclin-dependent kinase (CDK) family","CAMK-
like (CAMKL) family","RSK family","Death-associated kinase (DAPK) family","CAMK1 family","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Aurora 
kinase (Aur) family","KHS subfamily","GRK4 subfamily","SLK subfamily","MST subfamily","Alpha subfamily","HIPK subfamily","TAO subfamily","IKK family","CDK7 subfamily","AMPK subfamily","RSK subfamily",
"Polo-like kinase (PLK) family","MSN subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Ack
 family","Type II RTKs: Insulin receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth fa
ctor) receptor family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fak family","Janus kinase (JakA) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Fer family","Syk family","Abl family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Cell Cycle","Developmental Biology","Immune System","Neuronal System","Programmed Cell Death","Cellular responses to external stimuli"
,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Nervous system development","Sig
naling by GPCR","Infectious disease","Cytokine Signaling in Immune system","Signaling by Hippo","Transmission across Chemical Synapses","Innate Immune System","Signaling by Rho GTPases",Apoptosis,"Int
racellular signaling by second messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by VEGF","Generic Transcription Pathway","Signali
ng by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by FGFR in disease","Signaling by MST1","Mitotic G1 phase and G1/S transition","Axon guidance","GPCR downstream signalling","Leis
hmania infection","Interferon Signaling","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by SCF-KIT","HIV Infection","M Phase","Toll-like Recep
tor Cascades","Signaling by KIT in disease","RHO GTPase Effectors","Signaling by Insulin receptor","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","PIP3 activa
tes AKT signaling","Cellular Senescence","Signaling by PTK6","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","IGF1R signaling cascade","Signaling by FGFR3 in di
sease","G1 Phase","RET signaling","G alpha (q) signalling events","Parasite infection","Antiviral mechanism by IFN-stimulated genes","Signaling by NTRK3 (TRKC)","Interleukin-2 family signaling","Trans
criptional Regulation by VENTX","Signaling by FGFR1 in disease","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Host Interactions of HIV factors","Mitotic Metaphase and Ana
phase","Semaphorin interactions","Toll Like Receptor 4 (TLR4) Cascade","Drug resistance of KIT mutants","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","RHO GTPases act
ivate PKNs","HIV Life Cycle","VEGF ligand-receptor interactions","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence
 of ligand","G2/M Transition","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","G alpha (i) signalling events","PTEN Regulation","PTK6 promotes HIF1A stabilization",
"Signalling to ERKs","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-related events triggered by IGF1R","Activation of TRKA receptors","Signaling by FGFR3 point mutants in canc
er","Cyclin D associated events in G1","Leishmania phagocytosis","ISG15 antiviral mechanism","Activated NTRK3 signals through PI3K","Interleukin-15 signaling","FGFR1 mutant receptor activation","Traff
icking of AMPA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Sema4D in semaphorin signaling","MyD88-independent TLR4 cascade","Dasatinib-resistant KIT 
mutants","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates transcription of genes involved in BCR signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR lea
ding to receptor dimerization","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Visual phototransduction
","Regulation of PTEN stability and activity","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","FCGR3A-med
iated phagocytosis","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","Trafficking of GluR2-containing AMPA receptors","Nef and signal transduction","Separation of Sist
er Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","Transcription of the HIV genome","MAP kinase activ
ation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centr
osome","The phototransduction cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","ARMS-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","HIV Transcrip
tion Elongation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototran
sduction cascade","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1108743-60-7,1108743607,"1108743 60 7",NMS-E628,NMSE628,"NMS E628",RXDX-101,RXDX101,"RXDX 101","Entrectinib (RXDX-101)","Entrectinib (RXDX101)","Entrectinib (RXDX 101)",Rozlytrek,UNII-L5ORF0AN1I,UNII
L5ORF0AN1I,"UNII L5ORF0AN1I",L5ORF0AN1I,"Entrectinib (USAN:INN)","Rozlytrek (TN)",YMX,"Entrectinib, 95",Kinome_2659,Kinome2659,Kinome-2659,"Kinome 2659",Entrectinib(rxdx-101),Entrectinib(rxdx101),"Ent
rectinib(rxdx 101)","Entrectinib; NMS-E628","Entrectinib; NMSE628","Entrectinib; NMS E628","Entrectinib (JA",T3678,Entrectinib}

> <pdid>
PD012826

> <targets>
{"Trk receptor",ALK,ROS1,TrkA,TrkB,TrkC,Autophagy,ROS,"Trk Receptor"}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Autophagy,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25141092}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 26 30  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7879   -3.6507    0.0000 C   0  0
    8.3435   -2.2630    0.0000 C   0  0
    9.8283   -2.0504    0.0000 C   0  0
   10.7548   -3.2301    0.0000 C   0  0
   10.1964   -4.6223    0.0000 N   0  0
    8.7116   -4.8348    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  3
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33443

> <plate>
NCI_AODXI_1

> <well>
A13

> <supplier_cmpd_name>
Abiraterone

> <ctcr_id>
679

> <supplier_cmpd_id>
Abiraterone

> <smiles>
C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5

> <pd_targets>
{CYP17A1,CYP3A4,CYP21A2,CYP11B1,CYP11B2,SRD5A1,SRD5A2,SRD5A3,AR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Cytochrome P450",Oxidoreductase,"Nuclear receptor","Cytochrome P450 family 17","Cytochrome P450 family 3","Cytochrome P450 family 21","Cytochrome P450 family 11","Nucle
ar hormone receptor subfamily 3","Cytochrome P450 family 17A","Cytochrome P450 family 3A","Cytochrome P450 family 21A","Cytochrome P450 family 11B","Nuclear hormone receptor subfamily 3 group C","Cyto
chrome P450 17A1","Cytochrome P450 3A4","Cytochrome P450 21A2","Cytochrome P450 11B1","Cytochrome P450 11B2","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Metabolism of steroids","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type
","Transcriptional regulation by RUNX2","Androgen biosynthesis","Biosynthesis of maresins","Endogenous sterols","RUNX2 regulates bone development","Biosynthesis of maresin-like SPMs","RUNX2 regulates 
osteoblast differentiation"}

> <broad_targets>
{CYP11B1,CYP17A1}

> <broad_moa>
{"androgen biosynthesis inhibitor"}

> <synonyms>
{Abiraterone,154229-19-3,154229193,"(3beta)-17-(3-pyridinyl)-androsta-5,16-dien-3-ol","(3beta)17(3pyridinyl)androsta5,16dien3ol","CB 7598",CB-7598,CB7598,"17-(3-Pyridyl)androsta-5,16-dien-3beta-ol","1
7(3Pyridyl)androsta5,16dien3betaol","Abiraterone (CB-7598)","Abiraterone (CB7598)",UNII-G819A456D0,UNIIG819A456D0,CHEMBL254328,CHEBI:68642,"154229-19-3 (Abiraterone)","154229193 (Abiraterone)",MFCD00,
T6216,749226,S1123,"NSC 749226",abiraterone}

> <pdid>
PD003444

> <targets>
{Cytochrome P450}

> <classes>
{CYP Inhibitor,Metabolic Enzyme/Protease}

> <pubchem_cids>
{132971}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 27 29  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7547    0.0000 C   0  0
    2.5943    3.0056    0.0000 C   0  0
    3.8928    3.7565    0.0000 C   0  0
    3.8918    5.2565    0.0000 C   0  0
    5.1903    6.0074    0.0000 Br  0  0
    2.5923    6.0056    0.0000 C   0  0
    1.2937    5.2548    0.0000 C   0  0
   -0.0058    6.0039    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 20  5  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33444

> <plate>
NCI_AODXI_1

> <well>
B13

> <supplier_cmpd_name>
Selumetinib

> <ctcr_id>
2560

> <supplier_cmpd_id>
Selumetinib

> <smiles>
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO

> <pd_targets>
{EGFR,MAP2K1,MAP2K2,MAP3K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","STE protein kinase STE11 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE7 family","Receptor ty
rosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","STE11 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","Signaling by NTRKs","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Gastr
in-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Frs2-mediated activation","Immune System","Innate Immune System",
"Toll-like Receptor Cascades","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor TLR6:TLR2 Cascade","MyD88:MAL(TIRAP) cascade initiated on plasma membrane"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Selumetinib,606143-52-6,606143526,AZD6244,"AZD 6244",ARRY-142886,ARRY142886,AZD-6244,"Selumetinib (AZD6244)","ARRY 142886","AZD6244 (Selumetinib)",ARRY-886,ARRY886,UNII-6UH91I579U,UNII6UH91I579U,CHEM
BL1614701,CHEBI:90227,6UH91I579U,NCGC00189073-01,NCGC0018907301,NCGC00189073-02,NCGC0018907302,C17H15BrClFN4O,T2508,T6218,S1008,Binimetinib,AZD6244(Selumetinib)}

> <pdid>
PD003249

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{10127622}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 35  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2081    5.9890    0.0000 N   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9134    8.2421    0.0000 O   0  0
   -6.5120    8.2384    0.0000 N   0  0
   -6.5150    9.7392    0.0000 C   0  0
   -7.8140   10.4893    0.0000 C   0  0
   -7.8140   11.9893    0.0000 C   0  0
   -6.5150   12.7393    0.0000 C   0  0
   -6.5150   14.2393    0.0000 Cl  0  0
   -5.2160   11.9893    0.0000 C   0  0
   -5.2160   10.4893    0.0000 C   0  0
   -3.9162   12.7397    0.0000 C   0  0
   -3.9153   14.2397    0.0000 F   0  0
   -2.6174   11.9893    0.0000 F   0  0
   -2.6168   13.4891    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1985    2.9859    0.0000 F   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  1  0
 28 30  2  0
 30  9  1  0
  7 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33445

> <plate>
NCI_AODXI_1

> <well>
C13

> <supplier_cmpd_name>
Regorafenib

> <ctcr_id>
4826

> <supplier_cmpd_id>
Regorafenib

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1

> <pd_targets>
{PDGFRB,RET,GLRA1,TEK,RAF1,KDR,KIT,BRAF,FLT4,EPHX2,FLT1,FGFR1,FLT3,PDGFRA,DDR2,FRK,FGFR2,MAPK11,ABL1,NTRK1,EPHA2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel",Protease,"Protein Kinase","Glycine receptor","Serine protease","TK protein kinase group","TKL protein kinase group","Serine protease SC clan","C
MGC protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Tie family","TKL protein kinase RAF family","Tyrosine protein kinase VEGF
R family","Serine protease S33 family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Src family","CMGC protein kinase MAPK family","Tyrosine prote
in kinase Abl family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Eph family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Catalytic receptors","Ligand-gated ion channels",Hydrolases,"Kinases (EC 2.7.x.x)","Receptor kinases","Glycine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTKs)","RAF family","Non-receptor tyrosine kinases (nRTKs)","p38 su
bfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) rece
ptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","
Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Neuronal System",Disease,Metabolism,"Extracellular matrix organization","Immune System","Intracellular signaling by second messengers","Nervous system d
evelopment","Transmission across Chemical Synapses","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second mes
sengers","Metabolism of lipids","Non-integrin membrane-ECM interactions","Innate Immune System","Infectious disease","PIP3 activates AKT signaling","Axon guidance","Neurotransmitter receptors and post
synaptic signal transmission","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by KIT in disease","Signaling by NTRKs","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by F
GFR in disease","Signaling by Insulin receptor","Toll-like Receptor Cascades","Leishmania infection","Signaling by PDGFR in disease","Negative regulation of the PI3K/AKT network","RET signaling","RAF/
MAP kinase cascade","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA)","VEGF ligand-receptor interactions","Biosynthesis of DHA-derived SPMs","Signaling by FGFR1 in di
sease","Insulin receptor signalling cascade","PTEN Regulation","Signaling by FGFR2 in disease","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Drug resistance of PDGFR mutants","EPH-Ephrin
 signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Negative regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Signalling to ERKs","VEGF bin
ds to VEGFR leading to receptor dimerization","Biosynthesis of maresins","FGFR1 mutant receptor activation","IRS-mediated signalling","Regulation of PTEN stability and activity","FGFR2 mutant receptor
 activation","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","Imatinib-resistant PDGFR mutants","EPHA-mediated growth cone collapse","Negative feedback regulation of MAPK pathwa
y","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","PI3K Cascade","Activated point mutants of FGFR2","MAP kinase activation","FCGR3A-mediated phagocytosis","ARMS-medi
ated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,BRAF,DDR2,EPHA2,FGFR1,FGFR2,FLT1,FLT4,FRK,KDR,KIT,MAPK11,NTRK1,PDGFRA,PDGFRB,RAF1,RET,TEK}

> <broad_moa>
{"FGFR inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"EGORAFENIB (BAY 734506",Regorafenib,755037-03-7,755037037,"BAY 73-4506","BAY 734506",Stivarga,Regorafenibum,"Regorafenib (BAY 73-4506)","Regorafenib (BAY 734506)",BAY73-4506,BAY734506,BAY-73-4506,UN
II-24T2A1DOYB,UNII24T2A1DOYB,24T2A1DOYB,CHEMBL1946170,CHEBI:68647,"Stivarga (TN)","BAY73-4506 hydrochloride","BAY734506 hydrochloride",1255386-16-3,1255386163,Regor,T1792,763932,S1178,regorafenib,"BAY
 73-4506(Regorafenib)"}

> <pdid>
PD003518

> <targets>
{VEGFR-PDGFR,c-Kit,Raf,VEGFR,c-RET}

> <classes>
{"Protein Tyrosine Kinase","Kinase inhibitor"}

> <pubchem_cids>
{11167602}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 26 28  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0130    0.0000 F   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
    0.0140    5.9954    0.0000 C   0  0
    1.3156    6.7409    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
   -3.8805   -1.4410    0.0000 F   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.5532   -4.4223    0.0000 F   0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  3  0
  8 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26  5  1  0
 26 19  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33446

> <plate>
NCI_AODXI_1

> <well>
D13

> <supplier_cmpd_name>
Belzutifan

> <ctcr_id>
14036

> <supplier_cmpd_id>
Belzutifan

> <smiles>
CS(=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[C@@H](F)[C@@H](F)[C@@H](O)c13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PT2977,MK-6482,HY-125840,Belzutifan,Belzutifan}

> <pdid>
PD126131

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
NCI_AOD_11
  SciTegic11012413022D

 40 42  0  0  0  0            999 V2000
    3.9254   -5.8780    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2998   -4.8240    0.0000 C   0  0
    5.4168   -6.0363    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 S   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -2.5988    0.0025    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2034   -2.9932    0.0000 C   0  0
   -3.9059   -3.7459    0.0000 F   0  0
   -6.5040   -3.7406    0.0000 C   0  0
   -7.8015   -2.9879    0.0000 C   0  0
   -7.7984   -1.4879    0.0000 C   0  0
   -6.4978   -0.7406    0.0000 C   0  0
   -6.4947    0.7594    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 S   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 N   0  0
    6.1382    2.3782    0.0000 C   0  0
    7.5955    2.7333    0.0000 N   0  0
    5.7171    0.9385    0.0000 N   0  0
   11.3962    0.2129    0.0000 C   0  0
   11.3962   -1.2871    0.0000 S   0  0
   10.0970   -2.0367    0.0000 O   0  0
   12.6955   -2.0367    0.0000 O   0  0
   11.3962   -2.7871    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 12 25  2  0
 25  8  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28  5  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 29  1  0
 36 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33447

> <plate>
NCI_AODXI_1

> <well>
E13

> <supplier_cmpd_name>
Dabrafenib mesylate

> <ctcr_id>
3748

> <supplier_cmpd_id>
Dabrafenib mesylate

> <smiles>
CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)c4ccnc(N)n4.CS(=O)(=O)O

> <pd_targets>
{RIPK1,BRAF,DSTYK,RIPK2,RIPK3,ARAF,KRAS,TGFBR1,RAF1,SIK1,NEK11,LIMK1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TKL protein kinase group","CAMK protein kinase group","Other protein kinase group","TKL protein kinase RIPK family","TKL protein kinase RAF fami
ly","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","Other protein kinase NEK family","TKL protein kinase LISK family","TKL protein kinase STKR Type 1 subfamily","CAMK protein kina
se QIK subfamily","Other protein kinase Nek11","TKL protein kinase LIMK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","3.6.5.2 Small monomeric GTPases","Kinases (EC 2.7.x.x)","Receptor kinases","RAS subfamily","CAMK: Calcium/calmodulin-dependent protein kinases","TKL: Tyrosine
 kinase-like","Other protein kinases","CAMK-like (CAMKL) family","Receptor interacting protein kinase (RIPK) family","RAF family","Other-unique family","Receptor serine/threonine kinase (RSTK) family"
,"QIK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","LIM domain kinase (LISK) family","Type I receptor serine/threonine kinases","LIMK subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Disease,"Neuronal System","Circadian Clock","Developmental Biology","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduct
ion by growth factor receptors and second messengers","Transmission across Chemical Synapses","MAPK family signaling cascades","Nervous system development","Toll-like Receptor Cascades","Signaling by 
NTRKs","Oncogenic MAPK signaling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by TGF-beta Receptor Complex in Cancer","MAPK1/MAPK3 signaling","Axon guidance","Toll Lik
e Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Activation of NMDA receptors and postsynaptic events","Loss of Function of SM
AD2/3 in Cancer","RAF/MAP kinase cascade","Semaphorin interactions","MyD88-independent TLR4 cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS muta
nts","Post NMDA receptor activation events","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Negative regulation of MAPK pathway","Sema4D in semaphorin signaling","TRIF(TICAM1)-mediated TLR4 signali
ng","Prolonged ERK activation events","MAP kinase activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Negative feedback regulation of MAPK pathway","Sema4D 
induced cell migration and growth-cone collapse","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation","Ras activation upon Ca2+ influx th
rough NMDA receptor"}

> <broad_targets>
{BRAF,LIMK1,NEK11,RAF1,SIK1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{"Dabrafenib mesylate",1195768-06-9,1195768069,"Dabrafenib (Mesylate)",UNII-B6DC89I63E,UNIIB6DC89I63E,"GSK 2118436B","METHANE SULFONATE SALT","1195768-06-9 (mesylate)","1195768069 (mesylate)",GSK-2118
436B,GSK2118436B,"Dabrafenib mesylate (USAN)","GSK-2118436 mesylate","GSK2118436 mesylate",B6DC89I63E,CHEBI:75048,GSK2,764134}

> <pdid>
PD003542

> <targets>
{Raf}

> <classes>
{NoneGiven}

> <pubchem_cids>
{44516822}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 27 29  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -7.7905    6.0071    0.0000 Cl  0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7912    3.0067    0.0000 C   0  0
   -9.0915    3.7546    0.0000 C   0  0
  -10.3894    3.0026    0.0000 C   0  0
  -10.3870    1.5026    0.0000 C   0  0
   -9.0868    0.7546    0.0000 C   0  0
   -7.7890    1.5067    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33448

> <plate>
NCI_AODXI_1

> <well>
G13

> <supplier_cmpd_name>
Vismodegib

> <ctcr_id>
5334

> <supplier_cmpd_id>
Vismodegib

> <smiles>
C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3

> <pd_targets>
{ALB,SMO,SHH}

> <pathway_gtopdb>
{"Secreted protein","Membrane receptor","Unclassified protein","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{Metabolism,"Organelle biogenesis and maintenance",Disease,"Metabolism of lipids","Cilium Assembly","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of st
eroids","Cargo trafficking to the periciliary membrane","Hh mutants abrogate ligand secretion","Bile acid and bile salt metabolism","BBSome-mediated cargo-targeting to cilium","HHAT G278V doesn't palm
itoylate Hh-Np","Recycling of bile acids and salts"}

> <broad_targets>
{SMO}

> <broad_moa>
{"hedgehog pathway inhibitor","smoothened receptor antagonist"}

> <synonyms>
{DC044,Vismodegib,879085-55-9,879085559,GDC-0449,GDC0449,Erivedge,2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide,2chloroN(4chloro3(pyridin2yl)phenyl)4(methylsulfonyl)benzamid
e,"Vismodegib (GDC-0449)","Vismodegib (GDC0449)",HhAntag691,"GDC 0449","GDC-0449 (Vismodegib)","GDC0449 (Vismodegib)",UNII-25X868M3DS,UNII25X868M3DS,NSC-747691,NSC747691,2-Chloro-N-(4-chloro-3-(2-p,2C
hloroN(4chloro3(2p,T2590,755986,S1082,"NSC 755986"}

> <pdid>
PD004109

> <targets>
{Hedgehog,P-gp,Hedgehog Signaling Pathway,Autophagy}

> <classes>
{Smoothened Receptor Antagonist,Neuronal Signaling,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{24776445}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 46 53  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939   -0.7546    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0  2  0  0  0
   -5.1852   -3.0091    0.0000 C   0  0
   -6.4816   -3.7636    0.0000 O   0  0
   -7.7832   -3.0181    0.0000 C   0  0  2  0  0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0  2  0  0  0
   -7.7988    1.4819    0.0000 O   0  0
   -5.2007    1.4909    0.0000 C   0  0  1  0  0  0
   -5.2060    2.9909    0.0000 O   0  0
   -9.0803   -3.7729    0.0000 C   0  0
  -10.4348   -3.1587    0.0000 S   0  0
  -11.4329   -4.2785    0.0000 C   0  0
  -10.6764   -5.5737    0.0000 C   0  0
   -9.2107   -5.2545    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 21  1  0
 31 32  1  1
 26 33  1  1
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  2  0
 19 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  2  0
 44 45  1  0
 45 46  2  0
 46 12  1  0
 46 38  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33449

> <plate>
NCI_AODXI_1

> <well>
I13

> <supplier_cmpd_name>
Teniposide

> <ctcr_id>
6350

> <supplier_cmpd_id>
Teniposide

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@H](OC5[C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27

> <pd_targets>
{TOP2A,TOP2B,ABCC4,ABCC3,RORC,NCOA3,GAA,ATM}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Epigenetic regulator",Isomerase,"Primary active transporter","Nuclear receptor",Writer,Hydrolase,Kinase,"ATP-binding cassette","Nuclear hormone receptor sub
family 1","Histone acetyltransferase","Protein Kinase","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","SRC family","Atypical protein kinase group","Nuclear hormone receptor subfamily 
1 group F member 3","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","DNA topoisomerases","Nuclear hormone receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","
ABCC subfamily","1F. Retinoic acid-related orphans","2.3.1.48 Histone acetyltransferases (HATs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Cell Cycle","Gene expression (Transcription)",Disease,"Platelet activation","signaling and aggregation","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Diseas
es of metabolism","Cell Cycle Checkpoints","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Regulation of
 lipid metabolism by PPARalpha","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Platelet degranulation","Bile acid and bile salt metabolism","G0 and Early G1","Transcriptional reg
ulation by RUNX3","PPARA activates gene expression","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Recycling of bile acids and salts","Transcription of E2F targets under negat
ive control by DREAM complex","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradati
on of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{teniposide,"Teniposide (USAN)",Spectrum_001549,Spectrum001549,Spectrum-001549,"Spectrum 001549",SpecPlus_000792,SpecPlus000792,SpecPlus-000792,"SpecPlus 000792",Spectrum2_001647,Spectrum2001647,Spect
rum2-001647,"Spectrum2 001647",Spectrum3_001898,Spectrum3001898,Spectrum3-001898,"Spectrum3 001898",Spectrum4_000585,Spectrum4000585,Spectrum4-000585,"Spectrum4 000585",Spectrum5_001111,Spectrum500111
1,Spectrum5-001111,"Spectrum5 001111",BSPBio_003436,BSPBio003436,BSPBio-003436,"BSPBio 003436",KBioGR_001050,KBioGR001050,KBioGR-001050,"KBioGR 001050",KBioSS_002029,KBioSS002029,KBioSS-002029,"KBioSS
 002029",DivK1c_006888,DivK1c006888,DivK1c-006888,"DivK1c 006888",SPECTRUM1504094,SPBio_001773,SPBio001773,SPBio-001773,"SPBio 001773",CHEMBL3039470,CHEBI:91649,KB,1504094,TENIPOSIDE}

> <pdid>
PD001289

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{6708778}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 28 31  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    2.2131   -4.7105    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 19 21  1  0
 21  9  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  5  1  0
 24  8  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33450

> <plate>
NCI_AODXI_1

> <well>
K13

> <supplier_cmpd_name>
Megestrol acetate

> <ctcr_id>
5522

> <supplier_cmpd_id>
Megestrol acetate

> <smiles>
CC(=O)O[C@@]1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C)C(C)=O

> <pd_targets>
{POLB,AR,HIF1A,NPSR1,PGR,LMNA,NR3C1,ABCB11,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein",Transporter,Protease,"Nuclear receptor","Family A G protein-coupled receptor","Primary active transporter","Cytochrome P450",
"Cysteine protease","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 2","Cysteine protease CA clan","Nuclear hormone receptor su
bfamily 3 group C","Short peptide receptor (family A GPCR)","ABCB subfamily","Cytochrome P450 family 2C","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C member 4","Neurope
ptide receptor","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","ATP-binding cassette transporter family","Cytochrome P450","Steroid hormone receptors","Neuropeptide S recept
or","ABCB subfamily","CYP2 family: drug metabolising subset","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Cell Cycle",Metabolism,"Metabolism of proteins","Base Excision Repair","RNA Polymerase II Transcriptio
n","Cellular responses to stress","Infectious disease",Mitotic,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","Resolution of Abasic Sites (AP sites)","Generic
 Transcription Pathway","Cellular response to hypoxia","Leishmania infection","M Phase","Metabolism of steroids","Phase I - Functionalization of compounds",SUMOylation,"Resolution of AP sites via the 
multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX2","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival
","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","PCNA-D
ependent Long Patch Base Excision Repair","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","FOXO-mediated transcription of oxi
dative stress","metabolic and neuronal genes","Synthesis of bile acids and bile salts",Xenobiotics,"SUMOylation of intracellular receptors","RUNX2 regulates osteoblast differentiation","ADORA2B mediat
ed anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{NR3C1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"(8xi,9xi,10xi,13xi,14xi)-6-methyl-3,20-dioxopregna-4,6-dien-17-yl acetate","(8xi,9xi,10xi,13xi,14xi)6methyl3,20dioxopregna4,6dien17yl acetate",Spectrum2_001271,Spectrum2001271,Spectrum2-001271,"Spec
trum2 001271",Spectrum3_000489,Spectrum3000489,Spectrum3-000489,"Spectrum3 000489",Spectrum4_000963,Spectrum4000963,Spectrum4-000963,"Spectrum4 000963",Spectrum5_001839,Spectrum5001839,Spectrum5-00183
9,"Spectrum5 001839",BSPBio_001957,BSPBio001957,BSPBio-001957,"BSPBio 001957",KBioGR_001305,KBioGR001305,KBioGR-001305,"KBioGR 001305",SPECTRUM1500381,SPBio_001262,SPBio001262,SPBio-001262,"SPBio 0012
62",SCHEMBL12998544,CHEBI:91652,KBio3_,KBio3,KBio3-,1500381,"MEGESTROL ACETATE"}

> <pdid>
PD001872

> <targets>
{}

> <classes>
{antineoplastic,progestogen}

> <pubchem_cids>
{6710729}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 14 14  0  0  0  0            999 V2000
    3.8634    3.7731    0.0000 Cl  0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 N   0  0
    1.2990   -0.7500    0.0000 P   0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33451

> <plate>
NCI_AODXI_1

> <well>
M13

> <supplier_cmpd_name>
Ifosfamide

> <ctcr_id>
6550

> <supplier_cmpd_id>
Ifosfamide

> <smiles>
ClCCN[P]1(=O)OCCCN1CCCl

> <pd_targets>
{KMT2A,MEN1,LMNA,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Reader,Hydrolase,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP2A6,CYP2B6,CYP2C18,CYP2C19,CYP2C8,CYP2C9,CYP3A4,CYP3A5,CYP3A7,PTGS1}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{ifosfamide,Isophosphamide,3778-73-2,3778732,Iphosphamide,Isofosfamide,Ifosfamid,Mitoxana,Ifex,Iphosphamid,Isoendoxan,Naxamide,I-Phosphamide,IPhosphamide,Holoxan,Cyfos,Ifsofamide,"Holoxan 1000","ASTA 
Z 4942",Ifosfamida,Ifosfamidum,"MJF 9325",isosfamide,NCI-C01638,NCIC01638,MJ,T1055,109724,S1302,1505480,Prestw-833,"NSC 109724",Ifosfamide,IFOSFAMIDE}

> <pdid>
PD000385

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3690}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 18 19  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 Cl  0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33452

> <plate>
NCI_AODXI_1

> <well>
O13

> <supplier_cmpd_name>
Mitotane

> <ctcr_id>
3465

> <supplier_cmpd_id>
Mitotane

> <smiles>
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl

> <pd_targets>
{BLM,CYP3A4,TSHR,LEF,LMNA,ATM,TDP1,CHRM1,KDM4E,HIF1A,MAPT,ADORA3,HTR2B,HTR6,ADRA2A,SLC6A2,SLC6A3,SLC6A4,CYP11A1,CYP11B1,AR,CYP2C9,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Cytochrome P450","Family A G protein-coupled receptor",Protease
,Kinase,Hydrolase,Eraser,"Electrochemical transporter","Nuclear receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Metallo protease","Protein Kinase","Small molecule receptor (fa
mily A GPCR)","Lysine demethylase","SLC superfamily of solute carriers","Cytochrome P450 family 11","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Glycohormone receptor","Metallo 
protease MAE clan","Atypical protein kinase group","Monoamine receptor","Jumonji domain-containing","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Cytochrome P
450 family 11A","Cytochrome P450 family 11B","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Metallo protease M34 family","Atypical protein kinase PIKK family","Acetylcholine rec
eptor","Adenosine receptor","Serotonin receptor","Adrenergic receptor","Cytochrome P450 11A1","Cytochrome P450 11B1","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 family 2",
"Cytochrome P450 family 2C","Cytochrome P450 2C9","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","SLC superfamily of solute carriers","Nuclear hormone receptors","C
YP3 family","Glycoprotein hormone receptors",Atypical,"Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases","Adenosine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"SLC6 
neurotransmitter transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Steroid hormone receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter sub
family","3C. 3-Ketosteroid receptors","Other PIKK family kinases","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","DNA Double-Strand Break Repair","Metab
olism of lipids","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Signaling by GPCR","Cellular responses to stress","Transmission across Chemical Synapses","Disorders of transmembrane transporte
rs","Biological oxidations","RNA Polymerase II Transcription","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Uptake and actions of bacte
rial toxins","M Phase","G1/S DNA Damage Checkpoints","Nonhomologous End-Joining (NHEJ)","GPCR ligand binding","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmi
ssion","SLC transporter disorders","Neurotransmitter clearance","Phase I - Functionalization of compounds","Generic Transcription Pathway","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage ch
eckpoint","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Defective SLC6A2 cau
ses orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Transc
riptional regulation by RUNX2","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","p53-Depe
ndent G1 DNA Damage Response","Amine ligand-binding receptors","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","Endogenous sterols","RUNX2 regulates bone development","
Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Mus
carinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Serotonin receptors",Adrenoceptors,"RUNX2 regulates osteoblast differentiation","Presynaptic phase 
of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{CYP11A1,CYP11B1,ESR1}

> <broad_moa>
{"antineoplastic agent"}

> <synonyms>
{NCGC00015226-03,NCGC0001522603,NCGC00015226-04,NCGC0001522604,mitotane,53-19-0,53190,Mitotan,Lysodren,"o,p'-DDD","o,p'DDD",Chloditan,Chlodithane,Khlodithan,Chlodithan,"1-(2-Chlorophenyl)-1-(4-chlorop
henyl)-2,2-dichloroethane","1(2Chlorophenyl)1(4chlorophenyl)2,2dichloroethane","2,4'-Ddd","2,4'Ddd",Mitotano,1-Chloro-2-(2,1Chloro2(2,2-dichloro-1-(4-chlorophenyl,2dichloro1(4chlorophenyl,T1199,38721,
NSC38721,330082,Prestw-1444,"NSC 38721
NSC 38721",Mitotane,MITOTANE}

> <pdid>
PD002550

> <targets>
{Apoptosis}

> <classes>
{Adrenal cytotoxic agent,antineoplastic,insecticide,Apoptosis}

> <pubchem_cids>
{4211}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 39 43  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
    1.2933    8.2481    0.0000 N   0  0
    2.5920    7.4959    0.0000 C   0  0
    3.8936    8.2414    0.0000 N   0  0
    5.1901    7.4869    0.0000 C   0  0
    5.1849    5.9869    0.0000 C   0  0
    3.8833    5.2414    0.0000 C   0  0
    2.5869    5.9958    0.0000 N   0  0
    3.8782    3.7406    0.0000 C   0  0
    5.1735    2.9840    0.0000 C   0  0
    5.1659    1.4840    0.0000 C   0  0
    3.8632    0.7406    0.0000 C   0  0
    2.5679    1.4971    0.0000 N   0  0
    2.5754    2.9971    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 18 32  2  0
 32 13  1  0
  9 33  2  0
 33 34  1  0
 34 35  2  0
 35  7  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33453

> <plate>
NCI_AODXI_1

> <well>
A14

> <supplier_cmpd_name>
Nilotinib

> <ctcr_id>
1905

> <supplier_cmpd_id>
Nilotinib

> <smiles>
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F

> <pd_targets>
{ZAP70,DDR2,HCK,KCNH2,CA3,CA13,ABL1,BCR,STK10,NTRK2,MAPK10,RAF1,FGFR2,EPHB1,KIT,ABL2,EPHA3,TEK,CLK1,CSK,EPHA2,MAP3K20,SRC,PDGFRA,BLK,MAPK14,MAPK9,LYN,EPHB4,EPHA8,CLK4,BRAF,CA5A,CA4,JAK2,FLT3,DDR1,MAP2
K5,CA1,CA5B,CA2,CA9,CDC42BPB,FGR,PIP4K2C,MAP4K1,CSF1R,NTRK3,EPHA5,CDPK1,MAPK8,MAPK11,EPHB6,TIE1,RET,EPHA1,EPHA6,TAOK3,EPHB3,LCK,YES1,CA12,CA14,NQO2,TAOK1,CA6,MET,PDGFRB,EPHA4,FRK,CA7,CA15,EPHB2,TNNI3K
,MST1R,INSR,FYN,BMX,TYK2,FGFR1,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein",Kinase,"Voltage-gated ion channel",Lyase,Transferase,Oxidoreductase,"Protein Kinase","Potassium channels","Voltage-gated calcium channel","TK protein kinas
e group","Voltage-gated potassium channel","Atypical protein kinase group","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","AGC protein kinase group","Tyrosine protei
n kinase Syk family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Atypical protein kinase BCR family","STE protein kinase STE20 famil
y","Tyrosine protein kinase Trk family","CMGC protein kinase MAPK family","TKL protein kinase RAF family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Eph family","Tyrosine protein k
inase PDGFR family","Tyrosine protein kinase Tie family","CMGC protein kinase CLK family","Tyrosine protein kinase Csk family","TKL protein kinase MLK family","Tyrosine protein kinase JakA family","ST
E protein kinase STE7 family","AGC protein kinase DMPK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met family","Tyrosine protein kinase InsR family","Tyrosine protein kinase 
Tec family","STE protein kinase SLK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase GEK subfamily","STE protei
n kinase KHS subfamily","STE protein kinase TAO subfamily","TKL protein kinase HH498 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Catalytic receptors","Voltage-gated ion channels","Carbonic anhydrases","Kinases (EC 2.7.x.x)","Receptor kinases","Potassium channels","STE: Homologs of yeast Steril
e 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases","TK: Tyrosine kinase","Voltage-gated potassium
 channels","STE20 family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","CLK family","STE7 family","DMPK family","Type II PIP kinases (1-phosphatidylinositol-5-phosphat
e 4-kinase family)","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","SLK subfamily","JNK subfamily","RAF family","Mixed Lineage Kinase (MLK) family","p38 subfamily","GEK sub
family","KHS subfamily","TAO subfamily","Syk family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibr
oblast growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Csk family
","MLK subfamily","Janus kinase (JakA) family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","HH498 subfamily","Type II RTKs: Insulin receptor family","Tec family"
}

> <pathway_reactome>
{"Immune System","Extracellular matrix organization",Disease,"Muscle contraction",Metabolism,"Signal Transduction","Developmental Biology","Gene expression (Transcription)","Transport of small molecul
es","Cell Cycle","Cellular responses to external stimuli","Adaptive Immune System","Non-integrin membrane-ECM interactions","Infectious disease","Cardiac conduction","Reversible hydration of carbon di
oxide","Innate Immune System","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second messengers","Nervous syst
em development","RNA Polymerase II Transcription","O2/CO2 exchange in erythrocytes",Mitotic,"Cytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations","Intracellular 
signaling by second messengers","Metabolism of lipids","TCR signaling","HIV Infection","Phase 3 - rapid repolarisation","Leishmania infection","Neutrophil degranulation","Signaling by NTRKs","Toll-lik
e Receptor Cascades","MAPK1/MAPK3 signaling","Signaling by FGFR in disease","Axon guidance","Signaling by KIT in disease","Oncogenic MAPK signaling","Signaling by PDGFR in disease","Generic Transcript
ion Pathway","Erythrocytes take up carbon dioxide and release oxygen","Mitotic G1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by Interleukins","Cellular response to hypoxia",
"Phase I - Functionalization of compounds","M Phase","PIP3 activates AKT signaling","Signaling by MST1","Phospholipid metabolism","Interferon Signaling","Generation of second messenger molecules","Hos
t Interactions of HIV factors","Parasite infection","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","RAF/MAP kinase cascade","Signaling by FGFR2 in disease","EPH-Ephrin signaling","D
rug resistance of KIT mutants","Signaling by ROBO receptors","Signaling by RAS mutants","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX1","Leishmania parasite growth and surviva
l","G1 Phase","Insulin receptor signalling cascade","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Transcriptional Regulation by TP53","Transcriptional 
Regulation by VENTX","Signaling by NTRK3 (TRKC)","RET signaling","Mitotic Metaphase and Anaphase","Semaphorin interactions","Negative regulation of the PI3K/AKT network","PTEN Regulation","PI Metaboli
sm","Interferon alpha/beta signaling","Signaling by FGFR1 in disease","The role of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","Activation of TRKA receptors","MyD88 ca
scade initiated on plasma membrane","Negative regulation of MAPK pathway","FGFR2 mutant receptor activation","EPHB-mediated forward signaling","Dasatinib-resistant KIT mutants","Role of ABL in ROBO-SL
IT signaling","EPHA-mediated growth cone collapse","Signaling downstream of RAS mutants","Signalling to ERKs","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR
 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Cyclin D associated events in G1","IRS-mediated signalling","Signalling to ERK5","Interleukin-12 signaling","Regulatio
n of TP53 Activity","Activated NTRK3 signals through PI3K","Mitotic Anaphase","Sema4D in semaphorin signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activi
ty","Synthesis of PIPs at the plasma membrane","Regulation of IFNA signaling","FGFR1 mutant receptor activation","Nef and signal transduction","FCGR3A-mediated phagocytosis","NGF-independant TRKA acti
vation","MAP kinase activation","Negative feedback regulation of MAPK pathway","Activated point mutants of FGFR2","Signalling to RAS","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events"
,"PI3K Cascade","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Activity through Acetylation","Nef-mediates down modulation of cell surface rec
eptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","Signaling by activated point mutants of FGFR1","MAPK ta
rgets/ Nuclear events mediated by MAP kinases","p38MAPK events","ARMS-mediated activation","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transc
ription factors"}

> <broad_targets>
{ABL1,KIT}

> <broad_moa>
{"Abl kinase inhibitor","Bcr-Abl kinase inhibitor"}

> <synonyms>
{Nilotinib,641571-10-0,641571100,Tasigna,AMN107,"AMN 107",AMN-107,Nilotinib(AMN-107),Nilotinib(AMN107),"Nilotinib (AMN-107)","Nilotinib (AMN107)","Nilotinib free base",UNII-F41401512X,UNIIF41401512X,C
HEMBL255863,C28H22F3N7O,CHEBI:52172,Nilotinib-d6,Nilotinibd6,"641571-10-0 (free base)","641571100 (free base)",MFCD09833716,NSC747599,F41401512X,T1524,747599,S1033,"NSC 747599",nilotinib,NILOTINIB}

> <pdid>
PD003312

> <targets>
{Src-bcr-Abl,BCR-ABL,SRC}

> <classes>
{"BCR-ABL/c-kit/PDGF inhibitor"}

> <pubchem_cids>
{644241}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 26 27  0  0  0  0            999 V2000
    2.5218  -20.0215    0.0000 C   0  0
    1.7745  -18.7209    0.0000 C   0  0
    2.5268  -17.4222    0.0000 C   0  0
    1.7791  -16.1209    0.0000 C   0  0
    2.5314  -14.8223    0.0000 C   0  0
    1.7837  -13.5210    0.0000 C   0  0
    2.5359  -12.2223    0.0000 C   0  0
    1.7882  -10.9210    0.0000 C   0  0
    2.5405   -9.6223    0.0000 C   0  0
    1.7928   -8.3210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 16  2  0
 25 26  1  0
 26 14  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33454

> <plate>
NCI_AODXI_1

> <well>
C14

> <supplier_cmpd_name>
8-dodecylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione

> <ctcr_id>
5145

> <supplier_cmpd_id>
8-dodecylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione

> <smiles>
CCCCCCCCCCCCSc1[nH]c2C(=O)N(C)C(=O)N(C)c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC77351,NCIOpen2_008426,NCIOpen2008426,NCIOpen2-008426,"NCIOpen2 008426",ZINC1713385,NSC-77351,77351,"8-dodecylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione"}

> <pdid>

> <targets>
{}

> <classes>
{NoneGiven}

> <pubchem_cids>
{253871}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 S   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -3.5322    6.9018    0.0000 C   0  0
   -2.6569    8.1199    0.0000 O   0  0
   -5.0256    7.0513    0.0000 N   0  0
   -5.6437    8.4190    0.0000 C   0  0
   -7.1360    8.5706    0.0000 C   0  0
   -8.0134    7.3540    0.0000 C   0  0
   -7.7509    9.9388    0.0000 C   0  0
   -6.8735   11.1554    0.0000 C   0  0
   -5.3812   11.0039    0.0000 C   0  0
   -4.7663    9.6357    0.0000 C   0  0
   -3.2739    9.4842    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7833   -6.0153    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33455

> <plate>
NCI_AODXI_1

> <well>
E14

> <supplier_cmpd_name>
Dasatinib

> <ctcr_id>
6468

> <supplier_cmpd_id>
Dasatinib

> <smiles>
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4

> <pd_targets>
{EPHB6,ERBB4,LCK,SRC,ABL1,BCR,BTK,EPHA2,CSK,CSNK1E,EPHB1,EPHB4,TUBA1A,RAF1,RET,RIPK2,PDGFRA,MAP4K3,BLK,MAP4K4,BMX,MAP4K2,TESK1,EPHA1,EGFR,ERBB2,FGFR1,KIT,TYK2,BMPR1B,PLK4,LIMK1,LIMK2,MAP2K1,SIK2,ACVR2
A,GAK,DDR2,IRAK4,ACVRL1,COQ8A,TAOK2,TAOK3,CDPK1,DYRK3,MAPK14,MAP4K1,PDGFRB,SLK,HTR2A,BRAF,FGR,FGFR2,NLK,FLT3,KCNH2,NORA,EPHB3,WEE2,JAK2,STK4,STK10,DDR1,STK36,EPHA8,FLT1,SBK1,TNIK,TXK,EPHB2,MINK1,MAPK1
1,ACVR1B,ACVR1,MAP4K5,TEC,DMPK,REP,KDR,FRK,WEE1,MAP3K20,TGFBR1,PTK6,SIK3,YES1,MAP3K19,MAP3K7,NEK11,MAPK12,MAPK13,HCK,JAK3,CDC42BPA,AURKA,FGFR3,MAP3K3,CYP3A4,STK26,ABL2,SIK1,SRMS,SYK,EIF2AK4,MAP3K13,PI
K3CA,PKMYT1,CSF1R,EPHA4,STK25,LYN,MAP2K2,CDC42BPB,TGFBR2,CDC42BPG,ACVR2B,EPHA6,MAP2K5,TNK2,PIK3CD,MTOR,MAP3K4,ULK3,ERBB3,MYLK2,FYN,TNNI3K,TAOK1,EPHA5,NEK2,AXL,VRK2,HTT,AURKB,EPHA3,PKN2,FES,STK35,MAP3K
10,BMPR1A,MAP3K2,ITK,ABCB11,MYT1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCC4,SCN5A,STAT5B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Structural protein","Membrane receptor","Ion channel",Transporter,"Transcription factor",Kinase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytoc
hrome P450",Transferase,"Primary active transporter","Protein Kinase","Small molecule receptor (family A GPCR)","Potassium channels","Cytochrome P450 family 3","ATP-binding cassette","Voltage-gated ca
lcium channel","Voltage-gated sodium channel","TK protein kinase group","Atypical protein kinase group","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Other protein 
kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Voltage-gated potassium channel","AGC protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","AB
CC subfamily","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Tec family",
"Tyrosine protein kinase Eph family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase Ret family","TKL protein kinase RIPK 
family","Tyrosine protein kinase PDGFR family","STE protein kinase STE20 family","TKL protein kinase LISK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase JakA family","TKL prote
in kinase STKR family","Other protein kinase PLK family","STE protein kinase STE7 family","CAMK protein kinase CAMK1 family","Other protein kinase NAK family","Tyrosine protein kinase DDR family","TKL
 protein kinase IRAK family","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","Serotonin receptor","Other protein kinase WEE family","Other protein kinase ULK family","Tyrosine prot
ein kinase VEGFR family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","TKL protein kinase MLK family","STE protein kinase STE11 family","Other protein kinase NEK family","Other 
protein kinase AUR family","Cytochrome P450 3A4","Tyrosine protein kinase Syk family","Other protein kinase PEK family","Tyrosine protein kinase Ack family","Atypical protein kinase PIKK family","CAMK
 protein kinase MLCK family","Tyrosine protein kinase Axl family","AGC protein kinase PKN family","Tyrosine protein kinase Fer family","Other protein kinase NKF4 family","STE protein kinase KHS subfam
ily","STE protein kinase MSN subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase QIK subfamily","TKL prot
ein kinase STKR Type 2 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase p38 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase n
mo subfamily","Other protein kinase WEE1","STE protein kinase MST subfamily","TKL protein kinase STKR1","AGC protein kinase GEK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase TAK1 s
ubfamily","Other protein kinase Nek11","STE protein kinase MEKK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm","Other protein kinase GCN2 subfamily","TKL protein kinase LZK subfami
ly","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA","TKL protein kinase HH498 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"G protein-coupled receptors","Voltage-gated ion channels","Anti-infective 
targets","Cytochrome P450","ATP-binding cassette transporter family","Receptor kinases","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmo
dulin-dependent protein kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Potassium channels","AGC: Containing PKA",PKG,"PKC families","Viral protein t
argets","CYP3 family","Lipid modifying kinases","ABCB subfamily","ABCC subfamily","Voltage-gated sodium channels","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","TKL: Tyrosine kinase-like","STE2
0 family","Other protein kinases","STE7 family","CAMK-like (CAMKL) family","ABC1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinas
es (MAP kinases)","Voltage-gated potassium channels","DMPK family","Coronavirus (CoV) proteins","STE11 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family","Myosin Light Chain Kinase (MLCK) family","Vaccina related kinase (VRK) family","Protein kinase N (PKN) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine
 kinases (nRTKs)","RAF family","Receptor interacting protein kinase (RIPK) family","KHS subfamily","MSN subfamily","LIM domain kinase (LISK) family","Receptor serine/threonine kinase (RSTK) family","P
olo-like kinase (PLK) family","QIK subfamily","Numb-associated kinase (NAK) family","Interleukin-1 receptor-associated kinase (IRAK) family","ABC1-B subfamily","TAO subfamily","Dyrk2 subfamily","p38 s
ubfamily","SLK subfamily","nmo subfamily","WEE family","MST subfamily","Unc-51-like kinase (ULK) family","NKF1 family","GEK subfamily","Mixed Lineage Kinase (MLK) family","STE20 subfamily","NIMA (neve
r in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","YSK subfamily","PEK family","FRAP subfamily","NKF4 family","Type XIII RTKs: Ephrin receptor family","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family","Abl family","Tec family","Csk family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TESK subfamily","Type V RTKs
: FGF (fibroblast growth factor) receptor family","Janus kinase (JakA) family","Type I receptor serine/threonine kinases","LIMK subfamily","Type II receptor serine/threonine kinases","Type XVI RTKs: D
DR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamily","TAK1 subfamily","Syk family","GCN2 subfamily","LZK subfamily","Ack family","HH
498 subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fer family"}

> <pathway_reactome>
{"Developmental Biology","Neuronal System",Disease,"Signal Transduction","Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Cell-Cell c
ommunication","Vesicle-mediated transport","Extracellular matrix organization","Muscle contraction","Programmed Cell Death","Circadian Clock",Hemostasis,"Nervous system development","Transmission acro
ss Chemical Synapses","Infectious disease","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"MAPK family signaling ca
scades","Innate Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Metabolism of lipids","Cell junction organization","Signaling by GPCR","Cytokine Signaling in Immune sy
stem","Signaling by TGFB family members","Signaling by NODAL","Membrane Trafficking","Non-integrin membrane-ECM interactions","Intracellular signaling by second messengers","Signaling by WNT","Cardiac
 conduction","Signaling by Hippo","Cell Cycle Checkpoints",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hedgehog","Signaling by Rho GTPases","Adaptive Immune System","Platelet 
activation","signaling and aggregation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Signaling by NTRKs","Leishmania infection","Oncogenic MAPK si
gnaling","Mitotic G2-G2/M phases","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","Signaling by PDGFR in disease","Generic Transcription Pathway","Cellular Senescence","Phospholipid metabolism",
"Cell-extracellular matrix interactions","GPCR downstream signalling","Signaling by FGFR in disease","Signaling by KIT in disease","Interferon Signaling","Signaling by BMP","Regulation of signaling by
 NODAL","trans-Golgi Network Vesicle Budding","PIP3 activates AKT signaling","GPCR ligand binding","Beta-catenin independent WNT signaling","Signaling by Insulin receptor","Phase 3 - rapid repolarisat
ion","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","Ion homeostasis","SARS-CoV Infections","
G2/M Checkpoints","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of specialized proresolving mediators (SPMs)","Apoptotic execution phase","Signaling by PTK6","Response of EIF2AK4 (G
CN2) to amino acid deficiency","Hedgehog 'on' state","M Phase","Regulation of mitotic cell cycle","RHO GTPase Effectors","TCR signaling","Metabolism of steroids","Response to elevated platelet cytosol
ic Ca2+","EPH-Ephrin signaling","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Parasite infection","Signaling by RAS mutants","G
2/M Transition","RAF/MAP kinase cascade","RET signaling","Toll Like Receptor 5 (TLR5) Cascade","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX1","Oxidative Stress Induced Senesc
ence","PI Metabolism","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","G alpha (q) signalling events","Semaphorin interactions","Signaling by FGFR1 in disease","Dr
ug resistance of KIT mutants","Interferon alpha/beta signaling","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 2 (TLR2) Cascade","Negative regulation of the PI3K/AKT network","Class A/1 (Rh
odopsin-like receptors)","Leishmania parasite growth and survival","Signaling by FGFR2 in disease","Ca2+ pathway","Insulin receptor signalling cascade","G1 Phase","VEGF ligand-receptor interactions","
FCERI mediated Ca+2 mobilization",Interleukin-3,"Interleukin-5 and GM-CSF signaling","SARS-CoV-1 Infection","VEGFA-VEGFR2 Pathway","PTEN Regulation","G2/M DNA damage checkpoint","Loss of Function of S
MAD2/3 in Cancer","Toll Like Receptor 4 (TLR4) Cascade","Interleukin-2 family signaling","Transcriptional Regulation by TP53","Signaling by FGFR3 in disease","Interleukin-1 family signaling","Biosynth
esis of DHA-derived SPMs","Apoptotic cleavage of cellular proteins","Signaling by ROBO receptors","PTK6 Down-Regulation","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anaphase","APC/C-m
ediated degradation of cell cycle proteins","Transcriptional Regulation by MECP2","RHO GTPases activate PKNs","Generation of second messenger molecules","Bile acid and bile salt metabolism","Platelet 
degranulation","L1CAM interactions","EPHB-mediated forward signaling","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Leish
mania phagocytosis","EPHA-mediated growth cone collapse","Signaling downstream of RAS mutants","Centrosome maturation","Negative regulation of MAPK pathway","MyD88 cascade initiated on plasma membrane
","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","S
ema4D in semaphorin signaling","FGFR1 mutant receptor activation","Dasatinib-resistant KIT mutants","Regulation of IFNA signaling","Toll Like Receptor TLR6:TLR2 Cascade",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","FGFR2 mutant receptor activation","IRS-mediated signalling","Cyclin D associat
ed events in G1","VEGF binds to VEGFR leading to receptor dimerization","SARS-CoV-1 Genome Replication and Transcription","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activit
y","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88-independent TLR4 cascade","Interleukin-15 signaling","Regulation of TP53 Ac
tivity","Signaling by FGFR3 point mutants in cancer","Interleukin-1 signaling","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Cyclin A/B1/B2 associated events during G2/M transition"
,"Signalling to ERK5","Interleukin receptor SHC signaling","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of MECP2 expression and activit
y","CRMPs in Sema3A signaling","Synthesis of bile acids and bile salts","Interaction between L1 and Ankyrins","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recrui
ting them to clathrin adapters","Signalling to RAS","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organization from the centrosome","Negative feedback regulation
 of MAPK pathway","MAP kinase activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Signaling by activated point mutants of FGFR1","Prolonged ERK acti
vation events","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Serotonin receptors","FCGR3A-mediated IL10 synthesis","Activated point mutants of FGFR2","PI3K Cascade","Replication of the SARS
-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","Regulation of TP53 Activity through Phosphorylation","FGFR3 mutant receptor activation","Biosynthesis of maresin-li
ke SPMs","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclear
 Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nef Mediated CD4 Down-regulation","p38MAPK events","Loss of Nlp from mitotic centrosomes","activated 
TAK1 mediates p38 MAPK activation","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 co
mplex","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Initi
ation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{ABL1,ABL2,BLK,EPHA2,FGR,FRK,FYN,HCK,KIT,LCK,LYN,PDGFRB,SRC,SRMS,STAT5B,YES1}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","ephrin inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","SRC inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{Dasatinib,302962-49-8,302962498,Sprycel,BMS-354825,BMS354825,"BMS 354825","Dasatinib anhydrous","Dasatinib (anhydrous)","Dasatinib (BMS-354825)","Dasatinib (BMS354825)","anh. dasatinib",UNII-X78UG0A0
RN,UNIIX78UG0A0RN,"anhydrous dasatinib","dasatinib (anh.)",CHEMBL1421,X78UG0A0RN,CHEBI:49375,NSC732,T1448,T1448L,732517,S1021,"NSC 732517","Dasatinib monohydrate",dasatinib,DASATINIB}

> <pdid>
PD003446

> <targets>
{Abl/Src,c-Kit,Bcr-Abl,Src-bcr-Abl,SRC,Src,ABL,PDGFR,Apoptosis,Autophagy}

> <classes>
{BCR/ABL/Src inhibitor,Angiogenesis,Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{3062316}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 24 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -4.4994   -8.4778    0.0000 C   0  0
   -5.9950   -8.5931    0.0000 C   0  0
   -6.6430   -9.9460    0.0000 C   0  0
   -5.7954  -11.1835    0.0000 C   0  0
   -4.2998  -11.0683    0.0000 N   0  0
   -3.6518   -9.7155    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33456

> <plate>
NCI_AODXI_1

> <well>
G14

> <supplier_cmpd_name>
Niraparib hydrochloride

> <ctcr_id>
8364

> <supplier_cmpd_id>
Niraparib hydrochloride

> <smiles>
NC(=O)c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4

> <pd_targets>
{TNKS,PARP1,PARP10,PARP4,PARP2,PARP3,TNKS2,PARP12,PARP14,PARP15}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Intracellular signaling by second messengers","Infectious disease","Base Excision Repair","PIP3 activates AKT signaling","Influenza Infection","SARS-CoV In
fections","Resolution of Abasic Sites (AP sites)","PTEN Regulation","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Regulation of PTEN stability and activity","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{1038915751,"1038915 75 1","MK-4827 Racemate","MK4827 Racemate","MK 4827 Racemate",2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide,2(4(piperidin3yl)phenyl)2Hindazole7carboxamide,"2 (4 (piperidi
n 3 yl)phenyl) 2H indazole 7 carboxamide",754355,"Niraparib hydrochloride"}

> <pdid>
PD012925

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24958198}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 C   0  0
    2.8629   -6.1484    0.0000 C   0  0
    3.9505   -7.1827    0.0000 O   0  0
    5.3902   -6.7589    0.0000 C   0  0
    6.4787   -7.7910    0.0000 C   0  0
    7.9168   -7.3644    0.0000 C   0  0
    8.2664   -5.9057    0.0000 C   0  0
    7.1780   -4.8736    0.0000 C   0  0
    5.7399   -5.3001    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.4481   -0.0574    0.0000 C   0  0
   -5.9346    0.1432    0.0000 C   0  0
   -6.8516   -1.0439    0.0000 C   0  0
   -6.2821   -2.4315    0.0000 N   0  0
   -4.7955   -2.6322    0.0000 C   0  0
   -7.1971   -3.6212    0.0000 C   0  0
   -8.6840   -3.4231    0.0000 O   0  0
   -6.6253   -5.0088    0.0000 C   0  0
   -7.5399   -6.1977    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 10  1  0
  9 23  1  0
 23  2  1  0
 23  6  2  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33457

> <plate>
NCI_AODXI_1

> <well>
I14

> <supplier_cmpd_name>
Ibrutinib

> <ctcr_id>
20

> <supplier_cmpd_id>
Ibrutinib

> <smiles>
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCN(C5)C(=O)C=C

> <pd_targets>
{ITK,TEC,ERBB4,FGR,FYN,ABL1,CSK,JAK3,BLK,BTK,EGFR,BMX,ERBB2,LYN,YES1,PTK6,CYP2C8,GSC2,CYP2C19,LCK,RET,CYP3A4,FRK,HCK,SRC,CYP2B6,FGFR2,CYP2C9,FER,KCNH2,TXK,PRXL2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein",Kinase,"Cytochrome P450",Transferase,"Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","Potassium channels
","TK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2B","Voltage-gated potassium channel","Tyrosine protein kinase Tec family","Tyrosine protein
 kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","Cytochrome P450 2C8","Cytochr
ome P450 2C19","Tyrosine protein kinase Ret family","Cytochrome P450 3A4","Cytochrome P450 2B6","Tyrosine protein kinase FGFR family","Cytochrome P450 2C9","Tyrosine protein kinase Fer family","Tyrosi
ne protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","Potassium channels","TK
: Tyrosine kinase","Voltage-gated potassium channels","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Tec family","Type I RTKs: ErbB (epidermal growth factor) receptor fami
ly","Src family","Abl family","Csk family","Janus kinase (JakA) family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family","Fer family"}

> <pathway_reactome>
{"Immune System","Neuronal System",Disease,"Gene expression (Transcription)","Signal Transduction",Metabolism,"Developmental Biology","Cell Cycle","Muscle contraction","Adaptive Immune System","Cytoki
ne Signaling in Immune system","Transmission across Chemical Synapses","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transc
ription","Signaling by GPCR","Metabolism of lipids","Nervous system development",Mitotic,"Biological oxidations","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases"
,"Cardiac conduction","Innate Immune System","TCR signaling","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","HIV Infection","Oncog
enic MAPK signaling","Generic Transcription Pathway","GPCR downstream signalling","Phospholipid metabolism","Axon guidance","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compo
unds","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by FGFR in disease","Signaling by SCF-KIT","Phase 3 - rapid repolarisat
ion","Fc epsilon receptor (FCERI) signaling","Generation of second messenger molecules",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Activation of NMDA receptors and postsynaptic events","Leish
mania parasite growth and survival","Host Interactions of HIV factors","Parasite infection","Signaling by RAS mutants","Interleukin-2 family signaling","Transcriptional regulation by RUNX1","G alpha (
q) signalling events","PI Metabolism","Semaphorin interactions","G1 Phase","Cytochrome P450 - arranged by substrate type","RET signaling","Biosynthesis of DHA-derived SPMs","PTEN Regulation","Signalin
g by NTRK1 (TRKA)","Signaling by FGFR2 in disease","FCERI mediated Ca+2 mobilization","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","The r
ole of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","Signaling downstream of RAS mutants","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in
 BCR signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Synthesis of PIPs at the plasma membrane","Sema4D in semaphorin signaling","Cyclin D associated events in G1",Xenobiotics,"Biosynthe
sis of maresins","Regulation of PTEN stability and activity","Signalling to ERKs","FGFR2 mutant receptor activation","Long-term potentiation","FCGR3A-mediated IL10 synthesis","Nef and signal transduct
ion","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","CYP2E1 reactions","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","Biosynthesis of maresin-like SPMs","Signalling to RAS","Activated point mutants of FGFR2","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{BLK,BMX,BTK}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{"BRUTINIB (PCI32765","BRUTINIB (PCI 32765","PCI-32765 Racemate","PCI32765 Racemate","PCI 32765 Racemate",936563-87-0,936563870,"936563 87 0","PCI-32765 (Racemate)","PCI32765 (Racemate)","PCI 32765 (R
acemate)","Ibrutinib Racemate",S2680,ibrutinib,"Ibrutinib (PCI-32765)","PCI-32765 (Ibrutinib)"}

> <pdid>
PD003357

> <targets>
{Src,BTK}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{16126651}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 42 45  0  0  0  0            999 V2000
   -6.4810   -3.6830    0.0000 C   0  0
   -6.4959   -5.1829    0.0000 C   0  0
   -5.2041   -5.9470    0.0000 N   0  0
   -5.2168   -7.4469    0.0000 C   0  0
   -3.9242   -8.2079    0.0000 C   0  0
   -2.6188   -7.4691    0.0000 N   0  0
   -1.3239   -8.2279    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2915   -5.2433    0.0000 N   0  0
   -0.0113   -5.9867    0.0000 C   0  0
   -2.6061   -5.9691    0.0000 C   0  0
   -3.8987   -5.2081    0.0000 C   0  0
    8.9969   -1.1213    0.0000 C   0  0
    8.9969   -2.6213    0.0000 S   0  0
    7.6976   -3.3708    0.0000 O   0  0
   10.2962   -3.3708    0.0000 O   0  0
    8.9969   -4.1213    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 24  1  0
 32 33  2  0
 33 20  1  0
 11 34  1  0
 34 35  2  0
 35  8  1  0
  6 36  1  0
 36 37  1  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33458

> <plate>
NCI_AODXI_1

> <well>
K14

> <supplier_cmpd_name>
Abemaciclib

> <ctcr_id>
3149

> <supplier_cmpd_id>
Abemaciclib

> <smiles>
CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2)CC1.CS(=O)(=O)O

> <pd_targets>
{CCNA2,CDK2,CCND3,CDK4,CDK6,CDK7,CDK1,GSC2,CCNT1,CDK9,CCNE1,REP,CCND1,KCNH2,CCNB1,CDK5,CDK5R1,CCNH,MNAT1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CMGC protein kinase group","Voltage-gated potassium channel","CMGC protein kinase CDK family
","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Kinases (EC 2.7.x.x)","Anti-infective targets","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Po
tassium channels","Cyclin-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Voltage-gated potassium channels","CDK7 subfamily","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Muscle contraction","Infectious disease",Mitotic,"Cardiac conduction","HIV Infection","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","SARS-CoV Infecti
ons","Phase 3 - rapid repolarisation","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 Phase","SARS-CoV-2 Infection","Late Phase of HIV Life Cycle","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SARS-CoV-2 Genome Replication and Transcription","Transcription of the HIV genome","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","Replication of the SARS-CoV-2 genome","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint"
,"Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{1231930-82-7,1231930827,"Abemaciclib mesylate",LY2835219,"LY2835219 Mesylate","Abemaciclib methanesulfonate",UNII-KKT462Q807,UNIIKKT462Q807,"Abemaciclib (methanesulfonate)",KKT462Q807,"1231930-82-7 (
mesylate)","1231930827 (mesylate)","Abemaciclib (ly2835219)",bemaciclib,"LY-2835219 methanesulfonate","LY2835219 methanesulfonate",T3111,T2381,S7158,"abemaciclib mesylate",Abemaciclib}

> <pdid>
PD038907

> <targets>
{CDK4/6,CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71576678}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 31 35  0  0  1  0            999 V2000
   -4.7803   -8.1343    0.0000 O   0  0
   -3.3131   -7.8227    0.0000 C   0  0  1  0  0  0
   -2.1985   -8.8266    0.0000 C   0  0
   -0.8994   -8.0768    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.7027   -6.4525    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0  2  0  0  0
   -1.6193    3.9803    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -1.4307    7.9446    0.0000 F   0  0
    0.4478    6.1498    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.2534    2.1858    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33459

> <plate>
NCI_AODXI_1

> <well>
M14

> <supplier_cmpd_name>
Larotrectinib

> <ctcr_id>
14983

> <supplier_cmpd_id>
Larotrectinib

> <smiles>
O[C@H]1CCN(C1)C(=O)Nc2cnn3ccc(nc23)N4CCC[C@@H]4c5cc(F)ccc5F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LOXO-101,ARRY-470,HY-12866,Larotrectinib,Larotrectinib}

> <pdid>
PD024480

> <targets>
{"Trk receptor",Apoptosis,"Trk Receptor"}

> <classes>
{Apoptosis,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 36  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0869    6.1125    0.0000 C   0  0
   -0.5527    7.5384    0.0000 N   0  0
   -2.0527    7.5360    0.0000 N   0  0
   -2.5140    6.1087    0.0000 C   0  0
    0.3270    8.7533    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    7.7929   -1.5244    0.0000 O   0  0
    7.7856   -3.0244    0.0000 C   0  0
    5.2140    2.9883    0.0000 O   0  0
    6.5167    3.7321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33460

> <plate>
NCI_AODXI_1

> <well>
O14

> <supplier_cmpd_name>
Erdafitinib

> <ctcr_id>
12544

> <supplier_cmpd_id>
Erdafitinib

> <smiles>
CC(C)NCCN(c1cc2nc(cnc2cc1)c1cn(nc1)C)c1cc(cc(c1)OC)OC

> <pd_targets>
{FGFR3,FGFR1,KDR,FGFR4,FGFR2,RET,CSF1R,PDGFRA,PDGFRB,KIT}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular
 endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polyme
rase II Transcription","Intracellular signaling by second messengers","Signaling by FGFR in disease","Signaling by VEGF","Signaling by FGFR","Generic Transcription Pathway","Signaling by PDGFR in dise
ase","PIP3 activates AKT signaling","Signaling by KIT in disease","Signaling by FGFR3 in disease","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","Signaling by FGFR4","Signaling by FGFR2 in dis
ease","Transcriptional Regulation by VENTX","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT network","Drug resistance of KIT mutants","Signaling by FGFR3 point mutants in cance
r","FGFR1 mutant receptor activation","VEGFR2 mediated cell proliferation","Downstream signaling of activated FGFR4","FGFR2 mutant receptor activation","Imatinib-resistant PDGFR mutants",PI5P,"PP2A an
d IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","Activated point
 mutants of FGFR2","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{Erdafitinib,1346242-81-6,1346242816,JNJ-42756493,JNJ42756493,Balversa,UNII-890E37NHMV,UNII890E37NHMV,890E37NHMV,"Erdafitinib (USAN:INN)","Balversa (TN)","Erdafitinib (USAN/INN)",GTPL9039,SCHEMBL25837
60,CHEMBL3545376,"Erdafitinib; JNJ-42756493","Erdafitinib; JNJ42756493","JNJ-42756493 (Erdafitini","JNJ42756493 (Erdafitini",T3726}

> <pdid>
PD049144

> <targets>
{FGFR,FGFR1,FGFR2,FGFR3,FGFR4,Apoptosis}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{67462786}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 N   0  0
   -4.6581    2.9476    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33461

> <plate>
NCI_AODXI_1

> <well>
A15

> <supplier_cmpd_name>
Temozolomide

> <ctcr_id>
5602

> <supplier_cmpd_id>
Temozolomide

> <smiles>
CN1N=Nc2n(cnc2C(N)=O)C1=O

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{MGMT}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{temozolomide,85622-93-1,85622931,Methazolastone,Temodal,Temodar,Temozolamide,"3-methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide","3methyl4oxo3,4dihydroimidazo(5,1d)(1,2,3,5)tet
razine8carboxamide","Temozolomidum (Latin)","Sch 52365","Temozolodida (Spanish)",Temozolomidum,"CCRG 81045",CCRG-81045,CCRG81045,T1178,362856,S1237,SAM001246636,Prestw-1183,"NSC 362856",Temozolomide,C
PD000466338}

> <pdid>
PD001314

> <targets>
{Apoptosis,Autophagy,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5394}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 42 46  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1820   -6.0160    0.0000 C   0  0
    6.4849   -5.2728    0.0000 O   0  0
    5.1746   -7.5168    0.0000 N   0  0
    6.4702   -8.2744    0.0000 C   0  0
    6.4629   -9.7752    0.0000 C   0  0
    7.7567  -10.5343    0.0000 C   0  0
    9.0609   -9.7933    0.0000 C   0  0
    7.7464  -12.0342    0.0000 C   0  0
    6.4422  -12.7752    0.0000 C   0  0
    6.4318  -14.2752    0.0000 C   0  0
    5.1483  -12.0163    0.0000 N   0  0
    5.1587  -10.5163    0.0000 C   0  0
    3.8649   -9.7574    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 C   0  0
   -0.0140   -5.9954    0.0000 C   0  0
   -1.3117   -5.2430    0.0000 C   0  0
   -2.6121   -5.9906    0.0000 C   0  0
   -2.6149   -7.4906    0.0000 C   0  0
   -3.9146   -8.2413    0.0000 C   0  0
   -3.9152   -9.7421    0.0000 N   0  0
   -5.2130  -10.4943    0.0000 C   0  0
   -5.2106  -11.9943    0.0000 C   0  0
   -3.9104  -12.7422    0.0000 O   0  0
   -2.6126  -11.9901    0.0000 C   0  0
   -2.6150  -10.4901    0.0000 C   0  0
   -1.3173   -8.2430    0.0000 C   0  0
   -0.0169   -7.4954    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 19  1  0
 26 27  2  0
 14 28  2  0
 28 10  1  0
 28 29  1  0
 12 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 33 41  1  0
 41 42  2  0
 42 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33462

> <plate>
NCI_AODXI_1

> <well>
B15

> <supplier_cmpd_name>
Tazemetostat

> <ctcr_id>
3020

> <supplier_cmpd_id>
Tazemetostat

> <smiles>
CCN(C1CCOCC1)c2cc(cc(C(=O)NCC3=C(C)C=C(C)NC3=O)c2C)c4ccc(CN5CCOCC5)cc4

> <pd_targets>
{EZH2,EED,AEBP2,EZH1,RBBP4,SUZ12}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Ceramide turnover","2.1.1.43 Histone methyltransferases (HMTs)","Neutral sphingomyelinase coupling factors"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{Tazemetostat,1403254-99-8,1403254998,EPZ-6438,EPZ6438,E7438,UNII-Q40W93WPE1,UNIIQ40W93WPE1,"EPZ 6438",E-7438,Q40W93WPE1,"Tazemetostat (INN)",Tazverik,"Tazemetostat (USAN)","Tazemetostat (USAN/INN)","
Tazemetostat (USAN:INN)","E 7438",Tazemetostat(EPZ-6438),Tazemetostat(EPZ6438),"Tazemetostat (EPZ-","Tazemetostat (EPZ",T1788,S7128}

> <pdid>
PD010610

> <targets>
{"Histone Methyltransferase"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{66558664}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 15 13  0  0  0  0            999 V2000
   11.4987   -0.7504    0.0000 Pt  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    6.3987    1.1246    0.0000 O   0  5
    6.3987   -0.3754    0.0000 C   0  0
    5.0994   -1.1250    0.0000 O   0  0
    7.6987   -1.1254    0.0000 C   0  0
    7.6987   -2.6254    0.0000 O   0  5
    8.9980   -0.3758    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  3   1   2  10  -1  14  -1
M  END
> <name>
NCI_AOD_11

> <id>
33463

> <plate>
NCI_AODXI_1

> <well>
C15

> <supplier_cmpd_name>
Oxaliplatin

> <ctcr_id>
2136

> <supplier_cmpd_id>
Oxaliplatin

> <smiles>
[Pt++].NC1CCCCC1N.[O-]C(=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3671-39-4,3671394,61913-68-6,61913686,"S-Ropivacaine Mesilate","SRopivacaine Mesilate","cis-1,2-Diaminocyclohexanemalonatoplatinum(II)","cis1,2Diaminocyclohexanemalonatoplatinum(II)","cyclohexane-1,2
-diamine; oxalate; platinum(2+)","cyclohexane1,2diamine; oxalate; platinum(2+)","Platinum, (cis-cyclohexane-1,2-diammine)malonato-","Platinum, (ciscyclohexane1,2diammine)malonato",SCHEMBL965059,Platin
um,(cis-cyclohexane-1,(ciscyclohexane1,2-diammin,2diammin,T0164,S1224,Oxaliplatin}

> <pdid>
PD039104

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{77994}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 32 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 N   0  0
  -12.9910    3.0224    0.0000 C   0  0
  -14.3424    3.6434    0.0000 C   0  0
  -15.3461    2.5287    0.0000 C   0  0
  -16.8378    2.6854    0.0000 C   0  0
  -14.5960    1.2296    0.0000 O   0  0
  -13.1288    1.5415    0.0000 N   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 19  2  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
 27 11  1  0
  9 28  2  0
 28  5  1  0
 28 29  1  0
 29 30  2  0
 30  3  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33464

> <plate>
NCI_AODXI_1

> <well>
D15

> <supplier_cmpd_name>
Tivozanib

> <ctcr_id>
2567

> <supplier_cmpd_id>
Tivozanib

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC

> <pd_targets>
{FLT4,EPHB2,PDGFRA,FLT1,KDR,FGF2,EGFR,PDGFRB}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Eph family","Tyrosine protein kinase PDGFR family","Tyrosin
e protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIII RTKs: 
Ephrin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growth factor receptors and second mess
engers","Signaling by GPCR","Intracellular signaling by second messengers","Signaling by VEGF","Axon guidance","Signaling by PDGFR in disease","Signaling by FGFR in disease","GPCR downstream signallin
g","PIP3 activates AKT signaling","VEGF ligand-receptor interactions","EPH-Ephrin signaling","Drug resistance of PDGFR mutants","VEGFA-VEGFR2 Pathway","Signaling by FGFR3 in disease","G alpha (q) sign
alling events","Negative regulation of the PI3K/AKT network","VEGF binds to VEGFR leading to receptor dimerization","EPHB-mediated forward signaling","Imatinib-resistant PDGFR mutants","VEGFR2 mediate
d cell proliferation","Signaling by FGFR3 point mutants in cancer","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FGFR3 mutant receptor activation
","EGFR Transactivation by Gastrin","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FLT1,FLT4,KDR,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{"IVOZANIB (AV951","IVOZANIB (AV 951",Tivozanib,475108-18-0,475108180,"475108 18 0",AV-951,AV951,"AV 951","Tivozanib (AV-951)","Tivozanib (AV951)","Tivozanib (AV 951)",KRN-951,KRN951,"KRN 951",UNII-17
2030934T,UNII172030934T,"UNII 172030934T",CHEMBL1289494,AV-951;KRN951,AV951;KRN951,"AV 951;KRN951",AV-951(Tivozanib),AV951(Tivozanib),"AV 951(Tivozanib)",172030934T,fotivda,Kil-8951,Kil8951,"Kil 8951"
,ASP-4130,ASP4130,"ASP 4130","Tivozanib (USAN:INN)",4ase,KIL8951,T,T2456,S1207,"EMD 676483",tivozanib,676483}

> <pdid>
PD003428

> <targets>
{VEGFR-PDGFR,PDGFR,VEGFR,c-Kit}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9911830}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 S   0  0
   10.3999    0.0000    0.0000 P   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6988   -0.7502    0.0000 O   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33465

> <plate>
NCI_AODXI_1

> <well>
E15

> <supplier_cmpd_name>
Amifostine

> <ctcr_id>
6193

> <supplier_cmpd_id>
Amifostine

> <smiles>
NCCCNCCS[P](O)(O)=O

> <pd_targets>
{CHRM1,DRD3,ALPG}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Phosphatase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins","Signaling by GPCR","Post-translational protein modification","GPCR ligand binding","Post-translational modification: synthesis of GPI-anchored proteins
","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors","Dopamine receptors"}

> <broad_targets>
{ALPPL2,ENPP1}

> <broad_moa>
{"reducing agent"}

> <synonyms>
{DSSTox_GSID_22585,DSSToxGSID22585,DSSTox-GSID-22585,"DSSTox GSID 22585",amifostine,20537-88-6,20537886,Ethiofos,Gammaphos,Ethyol,Sapep,Apaetp,"Aminopropylaminoethyl thiophosphate","WR 2721",NSC-29696
1,NSC296961,YM-08310,YM08310,"2-(3-Aminopropylamino)ethyl thiophosphate","2(3Aminopropylamino)ethyl thiophosphate",AU-95722,AU95722,UNII-ILA426L95O,UNIIILA426L95O,"Amifostine (Hydra",T3289,296961,Pres
tw-1489,"NSC 296961",Amifostine}

> <pdid>
PD001085

> <targets>
{}

> <classes>
{"Radiation-Protective Agents"}

> <pubchem_cids>
{29927142,2141}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 28 31  0  0  0  0            999 V2000
    7.7947   -3.0293    0.0000 C   0  0
    6.4915   -3.7721    0.0000 N   0  0
    5.1954   -3.0153    0.0000 C   0  0
    5.2033   -1.5153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 16 28  2  0
 28 12  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33466

> <plate>
NCI_AODXI_1

> <well>
G15

> <supplier_cmpd_name>
Axitinib

> <ctcr_id>
4551

> <supplier_cmpd_id>
Axitinib

> <smiles>
CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4ccccn4)c2

> <pd_targets>
{MARK2,MAP3K20,CDK2,FLT1,PDPK1,DCLK1,ALK,AXL,LCK,SRPK1,TYK2,PKN2,STK3,TBK1,CSNK2A1,PDGFRA,CAMK2D,NTRK2,MAP4K5,RET,PRKAA1,PDGFRB,IRAK1,PAK4,MAP4K2,TSSK1B,IKBKE,BRSK1,RPS6KA3,MAP4K4,MET,KIT,AURKA,BLK,MK
NK2,SLK,PLK4,PHKG2,LYN,FGFR1,CSF1R,MAPK14,LIMK1,ABL1,FLT4,FGFR3,MST1R,CAMK2G,RPS6KB1,LRRK2,ROCK2,KDR,AURKB,MARK3,MINK1,GAK,MAP3K4,FLT3,HUNK,AAK1,TNIK,GRK4,BMPR1B,DDR2,MAPK8,JAK3,EGFR,STK4,RIPK1,NUAK2,
YES1,TESK1,SRPK3,MAP3K9,ACVR2B,ULK2,BMP2K,MAP3K19,ANKK1,MYLK3,CAMKK2,RIPK2,EIF2AK2,MAP4K3,STK16,DDR1,CDKL2,AURKC,CSNK2A2,TIE1,CDK16,RIPK4,FGFR2,CDC42BPB,ABL2,JAK2,MYO3A,SIK1,RIOK3,MAP2K1,TTK,MAPK10,RO
S1,TNK1,MAP4K1,MAP2K2,RIOK1,MYLK2,MERTK,ULK3,TXK,MAP3K12,MAP2K5,STK10,MAP3K3,FGR,CSK,CAMKK1,EPHB6,NTRK1,TEK,ITK,TNK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","TKL protein kinase group","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","STE prot
ein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase CAMK1 family","TKL protein kinase MLK family","CMGC protein kinase CDK family","Tyrosine protein kin
ase VEGFR family","AGC protein kinase PDK1 subfamily","CAMK protein kinase DCAMK1 family","TKL protein kinase STKR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Src family","CM
GC protein kinase SRPK family","Tyrosine protein kinase JakA family","AGC protein kinase PKN family","STE protein kinase STE20 family","Other protein kinase IKK family","Other protein kinase CK2 famil
y","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ret family","TKL protein kinase IRAK family","CAMK protein ki
nase TSSK family","AGC protein kinase RSK family","Tyrosine protein kinase Met family","Other protein kinase AUR family","CAMK protein kinase MAPKAPK family","Other protein kinase PLK family","CAMK pr
otein kinase PHk family","Tyrosine protein kinase FGFR family","CMGC protein kinase MAPK family","TKL protein kinase LISK family","Tyrosine protein kinase Abl family","TKL protein kinase LRRK family",
"AGC protein kinase DMPK family","Other protein kinase NAK family","STE protein kinase STE11 family","AGC protein kinase GRK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase EGFR 
family","TKL protein kinase RIPK family","Other protein kinase ULK family","CAMK protein kinase MLCK family","Other protein kinase CAMKK family","Other protein kinase PEK family","CMGC protein kinase 
CDKL family","Tyrosine protein kinase Tie family","Atypical protein kinase RIO family","STE protein kinase STE7 family","Other protein kinase TTK family","Tyrosine protein kinase Sev family","Tyrosine
 protein kinase Ack family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Csk family","CAMK protein kinase MARK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase CDC2 
subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MST subfamily","STE protein kinase KHS subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase PAKB subfamily","CA
MK protein kinase BRSK subfamily","AGC protein kinase RSK subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","STE protein kinase SLK subfamily","CMGC protein kinase p38 
subfamily","TKL protein kinase LIMK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase JNK subfamily","CAMK prote
in kinase NuaK subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase Meta subfamily","Other protein kinase PKR","CMGC protein kinase TAIRE sub
family","AGC protein kinase GEK subfamily","STE protein kinase NinaC subfamily","CAMK protein kinase QIK subfamily","Atypical protein kinase RIO3 subfamily","Atypical protein kinase RIO1 subfamily","S
TE protein kinase MEKK2"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","TK
: Tyrosine kinase","PDK1 family","DCAMKL family","SRPK family","Protein kinase N (PKN) family","STE20 family","Other protein kinases","CAMK2 family","Testis specific kinase (TSSK) family","RSK family"
,"MAPK-Activated Protein Kinase (MAPKAPK) family","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","STE11 family","G protein-coupled receptor kinases
 (GRKs)","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent kinase-like (CDKL) family","RIO family","STE7 family","MARK subfamily","Mixed Lineage Kinase (MLK) family","CDK1 subfamily","Recept
or tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","MST subfamily","IKK family","Casein kinase 2 (CK2) family","KHS subfamily","AMPK subfamily","Interleukin-1 receptor-associated kina
se (IRAK) family","PAKB subfamily","BRSK subfamily","RSK subfamily","MSN subfamily","Aurora kinase (Aur) family","MKN subfamily","SLK subfamily","Polo-like kinase (PLK) family","p38 subfamily","LIM do
main kinase (LISK) family","p70 subfamily","Leucine-rich repeat kinase (LRRK) family","Rho kinase","Numb-associated kinase (NAK) family","HUNK subfamily","NAK family","GRK4 subfamily","Receptor serine
/threonine kinase (RSTK) family","JNK subfamily","Receptor interacting protein kinase (RIPK) family","NuaK subfamily","Unc-51-like kinase (ULK) family","STE20 subfamily","CAMKK family","PEK family","T
AIRE subfamily","GEK subfamily","NinaC subfamily","QIK subfamily","RIO3 subfamily","TTK family","RIO1 subfamily","MLK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor famil
y","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type V RTKs: FGF (fibroblast growth fa
ctor) receptor family","LIMK subfamily","Abl family","Type I receptor serine/threonine kinases","Type XVI RTKs: DDR (collagen receptor) family","Type I RTKs: ErbB (epidermal growth factor) receptor fa
mily","TESK subfamily","Type II receptor serine/threonine kinases","Meta subfamily","Other PEK family kinases","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS receptors","Ac
k family","Tec family","LZK subfamily","Csk family","Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"Immune System","Neuronal System","Developmental Biology","Cellular responses to external stimuli","Cell Cycle",Metabolism,"Vesicle-med
iated transport","Extracellular matrix organization","Cell-Cell communication","Circadian Clock","Metabolism of RNA",Hemostasis,"RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinase
s","Infectious disease","Cytokine Signaling in Immune system","Signaling by Rho GTPases","Signaling by Hippo","Innate Immune System","Diseases of signal transduction by growth factor receptors and sec
ond messengers","Transmission across Chemical Synapses","Nervous system development","Intracellular signaling by second messengers","Cellular responses to stress",Mitotic,"Metabolism of carbohydrates"
,"MTOR signalling","Signaling by Non-Receptor Tyrosine Kinases","Membrane Trafficking","Signaling by GPCR","Signaling by TGFB family members","Non-integrin membrane-ECM interactions","Cell junction or
ganization","Signaling by NODAL","rRNA processing","Cell surface interactions at the vascular wall","Signaling by Hedgehog","MAPK family signaling cascades","Adaptive Immune System","Generic Transcrip
tion Pathway","Signaling by VEGF","HIV Infection","Interferon Signaling","RHO GTPase Effectors","Toll-like Receptor Cascades","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynapt
ic signal transmission","Signaling by NTRKs","Axon guidance","PIP3 activates AKT signaling","Cellular Senescence","Signaling by KIT in disease","Mitotic G2-G2/M phases","Glycogen metabolism","Leishman
ia infection","Signaling by FGFR in disease","Signaling by MST1","mTORC1-mediated signalling","Signaling by PTK6","M Phase","Oncogenic MAPK signaling","trans-Golgi Network Vesicle Budding","Signaling 
by Insulin receptor","Clathrin-mediated endocytosis","GPCR downstream signalling","Signaling by BMP","Signaling by Interleukins","Cell-extracellular matrix interactions","Regulation of signaling by NO
DAL","Influenza Infection","Mitotic G1 phase and G1/S transition","rRNA processing in the nucleus and cytosol","Hedgehog 'on' state","Fc epsilon receptor (FCERI) signaling","Neutrophil degranulation",
"MAPK1/MAPK3 signaling","TCR signaling","Transcriptional Regulation by TP53","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Host Interactions of HIV factors","Interferon alpha/beta signal
ing","RHO GTPases activate PKNs","Toll Like Receptor 4 (TLR4) Cascade","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Signaling by NTRK1 (TRKA)","RET signal
ing","Negative regulation of the PI3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Signaling by ROBO receptors","Oxidative Stress Induced Senescence","Semaphorin interactions","Drug resistance 
of KIT mutants","Transcriptional regulation by RUNX1","G2/M Transition","Glycogen breakdown (glycogenolysis)","Leishmania parasite growth and survival","Signaling by FGFR1 in disease","Transcriptional
 Regulation by VENTX","Parasite infection","Signaling by FGFR3 in disease","PTK6 promotes HIF1A stabilization","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","Golgi Associated Vesicle Bio
genesis","Insulin receptor signalling cascade","Cargo recognition for clathrin-mediated endocytosis","G alpha (i) signalling events","Interleukin-2 family signaling","G alpha (q) signalling events","R
egulation of cytoskeletal remodeling and cell spreading by IPP complex components","NS1 Mediated Effects on Host Pathways","Signaling by FGFR2 in disease","G1 Phase","Major pathway of rRNA processing 
in the nucleolus and cytosol","FCERI mediated Ca+2 mobilization","Interleukin-1 family signaling","EPH-Ephrin signaling","RAF/MAP kinase cascade","Generation of second messenger molecules","Regulation
 of TP53 Activity","VEGF binds to VEGFR leading to receptor dimerization","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of IFNA signaling","MyD88-independent TLR4 cascade
","Imatinib-resistant PDGFR mutants","Post NMDA receptor activation events","Activation of TRKA receptors",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane"
,"Activation of RAC1","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Centrosome maturation","Anti-inflammatory r
esponse favouring Leishmania parasite infection","FGFR1 mutant receptor activation","Leishmania phagocytosis","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Mitotic
 Anaphase","Signaling downstream of RAS mutants","IRS-mediated signalling","Visual phototransduction","Interleukin-15 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Inhibition of PKR",
"FGFR2 mutant receptor activation","Role of ABL in ROBO-SLIT signaling","Cyclin D associated events in G1","Signalling to ERKs","Signalling to ERK5","Interleukin-1 signaling","EPHB-mediated forward si
gnaling","Regulation of TP53 Expression and Degradation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","Regula
tion of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","NGF-independant TRKA activation","MAP kinase activation","Sema4D medi
ated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","FCGR3A-mediated IL10 synthesis","Signaling by activated point
 mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","FCGR3A-mediated phagocytosis","FGFR3 mutant receptor activation","Separation of Sister Chromatids","PI3K Cascade","The phot
otransduction cascade","EGFR Transactivation by Gastrin","Activation of AMPK downstream of NMDARs","Activated point mutants of FGFR2","Prolonged ERK activation events","Activation of RAC1 downstream o
f NMDARs","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Ras activation upon Ca2+ influx through NMDA receptor","activated 
TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Signaling by activated point mutants of FGFR3",Inactivation,"recovery 
and regulation of the phototransduction cascade","IKK complex recruitment mediated by RIP1","Frs2-mediated activation","ARMS-mediated activation","CREB phosphorylation","Activation of the AP-1 family 
of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-methyl-2-((3-(2-(2-pyridinyl)ethenyl)-1H-indazol-6-yl)thio)benzamide,Nmethyl2((3(2(2pyridinyl)ethenyl)1Hindazol6yl)thio)benzamide,Kinome_3641,Kinome3641,Kinome-3641,"Kinome 3641","Axitinib-(13C,d3)
","Axitinib(13C,d3)",CHEMBL1988437,HMS3244B04,HMS3244B08,HMS3244B12,HMS3654I03,HMS3674G15,1261432-00-1,1261432001,ANW-61822,ANW61822,AKOS030228495,NCGC00241108-03,NCGC0024110803,AK106979,FT-0659483,FT
0659483,Q,T1452,S1005,Axitinib,AXITINIB}

> <pdid>
PD003216

> <targets>
{VEGFR-PDGFR,KIT,VEGFR1/2/3,PDGFR}

> <classes>
{}

> <pubchem_cids>
{3086685}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  9  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33467

> <plate>
NCI_AODXI_1

> <well>
I15

> <supplier_cmpd_name>
Decitabine

> <ctcr_id>
7375

> <supplier_cmpd_id>
Decitabine

> <smiles>
NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO)O2

> <pd_targets>
{DNMT1,DNMT3A,DNMT3B}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,Reader,"DNA methyltransferase","Methyl-lysine/arginine binding protein","PWWP domain"}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA methylation proteins"}

> <broad_targets>
{DNMT1,DNMT3A}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{Decitabine,5-Aza-2'-deoxycytidine,5Aza2'deoxycytidine,2353-33-5,2353335,Dacogen,5-Azadeoxycytidine,5Azadeoxycytidine,2'-Deoxy-5-azacytidine,2'Deoxy5azacytidine,AzadC,5-aza-CdR,5azaCdR,5-aza-dC,5azadC
,Dezocitidine,"NSC 127716",Dac,5-aza-2-deoxycytidine,5aza2deoxycytidine,UNII-776B62CQ27,UNII776B62CQ27,5A2dc,NSC-127716,NSC127716,4-Amino-1-(2-deoxy-beta-D-erythro-pentofurano,4Amino1(2deoxybetaDeryth
ropentofurano,T1508,S1200,decitabine}

> <pdid>
PD003319

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{451668}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 15 18  0  0  0  0            999 V2000
    3.2676   -2.7548    0.0000 C   0  0
    4.0197   -1.4569    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -4.0196   -1.4569    0.0000 C   0  0
   -3.2676   -2.7548    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33468

> <plate>
NCI_AODXI_1

> <well>
K15

> <supplier_cmpd_name>
Triethylenemelamine

> <ctcr_id>
6636

> <supplier_cmpd_id>
Triethylenemelamine

> <smiles>
C1CN1c2nc(nc(n2)N3CC3)N4CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Triethylenemelamine,Tretamine,Trisaziridinyltriazine,51-18-3,51183,Tretamin,Triamelin,Triethanomelamine,Persistol,"Triaziridinyl triazine",Tem-Simes,TemSimes,"TEM (cytostatic)","2,4,6-Tris(1-aziridin
yl)-s-triazine","2,4,6Tris(1aziridinyl)striazine","Melamine, triethylene-","Melamine, triethylene","Persistol Ho 1/193",9706,NSC9706,"NSC 9706"}

> <pdid>
PD004077

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{5799}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 25 26  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33469

> <plate>
NCI_AODXI_1

> <well>
M15

> <supplier_cmpd_name>
Capecitabine

> <ctcr_id>
4821

> <supplier_cmpd_id>
Capecitabine

> <smiles>
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2OC(C)C(O)C2O

> <pd_targets>
{TYMS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA synthesis inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Capecitabine-d11,Capecitabined11,158798-73-3,158798733,"Xeloda (Roche)",1132662-08-8,1132662088,"Ro 09-1978;Xeloda","Ro 091978;Xeloda",CHEMBL144071,SCHEMBL4939140,HMS3654E12,BCP29814,NSC712807,STL452
962,AKOS015895132,MCULE-5430397636,MCULE5430397636,NSC-712807,AK-72933,AK72933,AS-14678,AS14678,M142,AB0005278,FT-0601618,FT0601618,FT-066422,FT066422,712807,S1156,"NSC 712807",Capecitabine}

> <pdid>
PD000490

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage","Nucleoside Metabolic Inhibitor"}

> <pubchem_cids>
{400633}

$$$$
NCI_AOD_11
  SciTegic11012413022D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33470

> <plate>
NCI_AODXI_1

> <well>
O15

> <supplier_cmpd_name>
Hydroxyurea

> <ctcr_id>
6915

> <supplier_cmpd_id>
Hydroxyurea

> <smiles>
NC(=O)NO

> <pd_targets>
{PMP22,BLM,CA2,LMNA,NFKB1,CYP3A4,CA9,CA5A,RRM2,RRM1,RRM2B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Other cytosolic protein",Lyase,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Cytochrome P450","1.17.4.1 Ribonucleoside-diphosphate reductases","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair","Transport of small molecules","Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli","Nervous system development","DNA Double-Strand Br
eak Repair","O2/CO2 exchange in erythrocytes",Mitotic,"Cytokine Signaling in Immune system","Metabolism of lipids","Cellular responses to stress","Reversible hydration of carbon dioxide","Metabolism o
f nucleotides","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Signaling by Interleukins
","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphosphates","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Regulation of gene expression by H
ypoxia-inducible Factor","G1/S Transition","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Interleukin-1 signaling","Biosynthesis of maresins","G1/S-Specific Transcription","Homologou
s DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and 
strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Hydroxycarbamide,127-07-1,127071,"127 07 1",N-Hydroxyurea,NHydroxyurea,"N Hydroxyurea",Hydrea,1-HYDROXYUREA,1HYDROXYUREA,"1 HYDROXYUREA",Oxyurea,"Carbamoyl oxime",Biosupressin,Hydroxycarbamine,"Urea,
 hydroxy-","Urea, hydroxy",Onco-carbide,Oncocarbide,"Onco carbide","Carbamohydroxamic acid","Carbamohydroximic acid","Carbamyl hydroxamate",Hydura,Litalir,T0676,32065,NSC32065,1500344,"NSC 32065
NSC 32065",Hydroxyurea,HYDROXYUREA}

> <pdid>
PD002298

> <targets>
{Apoptosis,Autophagy,DNA/RNA Synthesis,HIV}

> <classes>
{antineoplastic,inhibits ribonucleoside diphosphate reductase,Ribonucleoside diphosphate reductase inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3657}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0  2  0  0  0
   -7.1349    0.6306    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  1  0  0  0
   -7.5616   -2.6011    0.0000 C   0  0
   -8.8392   -1.8152    0.0000 O   0  0
   -4.8896   -2.5354    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 12  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33471

> <plate>
NCI_AODXI_1

> <well>
A16

> <supplier_cmpd_name>
Cladribine

> <ctcr_id>
403

> <supplier_cmpd_id>
Cladribine

> <smiles>
Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3

> <pd_targets>
{NR5A1,ADORA2A,ADORA1,LMNA,RXFP1,RORC,HTT,TP53,RRM1,RRM2,RRM2B,POLA1,POLE,POLE2,POLE3,POLE4,PNP,HSF1,ADCY5}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other nuclear protein","Unclassified protein",Enzyme,"Other cytosolic protein","Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase,Tran
sferase,"Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 5
 group A","Nucleotide-like receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 5 group A member
 1","Adenosine receptor","Relaxin receptor","Nuclear hormone receptor subfamily 1 group F member 3",Lyase}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","1.17.4.1 Ribonucleoside-diphosphate reductases","2.4.2.1 Purine-nucleoside phosphorylase","5A. Fushi tarazu F1-like recept
ors","Adenosine receptors","Relaxin family peptide receptors","1F. Retinoic acid-related orphans","Cyclic nucleotide turnover/signalling","Adenylyl cyclases (ACs)"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Signal Transduction","Cell Cycle","Gene expression (Transcription)",Metabolism,"Cellular responses to external stimuli","Post-translational protein modification","In
fectious disease","Signaling by GPCR",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of nucleotides","Cellular responses to stress",SUMOylation,"Leishmania infection","
GPCR ligand binding","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Interconversion of nucleotide di- and triphosphates","Mitotic G1 phase and G1/S transition","Nucleobase ca
tabolism","Cellular response to heat stress","SUMO E3 ligases SUMOylate target proteins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphas
e","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional Regulation by TP53","Purine catabolism","HS
F1-dependent transactivation","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Mitotic Anaphase",
"RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Damage Response","G1/S-Specific Transcription","TP53 Regulates Metabolic Genes"
,"E2F mediated regulation of DNA replication","Activation of the pre-replicative complex","Attenuation phase","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Nuclea
r Envelope (NE) Reassembly","Stabilization of p53","Inhibition of replication initiation of damaged DNA by RB1/E2F1","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiqui
tin ligase COP1","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation","GABA B receptor activation","Ac
tivation of GABAB receptors","Adenylate cyclase inhibitory pathway"}

> <broad_targets>
{ADA,PNP,POLA1,POLE,POLE2,POLE3,POLE4,RRM1,RRM2,RRM2B}

> <broad_moa>
{"adenosine deaminase inhibitor","ribonucleotide reductase inhibitor"}

> <synonyms>
{Cladribine,2-Chloro-2'-deoxyadenosine,2Chloro2'deoxyadenosine,4291-63-8,4291638,Leustatin,2-Chlorodeoxyadenosine,2Chlorodeoxyadenosine,2-CdA,2CdA,Chlorodeoxyadenosine,CldAdo,"ADENOSINE, 2-CHLORO-2'-D
EOXY-","ADENOSINE, 2CHLORO2'DEOXY",Litak,2-Chloro-2'-deoxy-beta-adenosine,2Chloro2'deoxybetaadenosine,Cladaribine,"RWJ 26251",2-chloro-deoxyadenosine,2chlorodeoxyadenosine,2ClAdo,UNI,T2558,SAM00124652
6,Prestw-1484,CPD000058553}

> <pdid>
PD003181

> <targets>
{Adenosine Deaminase,Apoptosis}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{20279}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 34 38  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0184    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8807   -5.9176    0.0000 O   0  0
    7.4102   -7.3427    0.0000 C   0  0
    8.4085   -8.4634    0.0000 C   0  0
    7.9380   -9.8886    0.0000 N   0  0
    8.9341  -11.0101    0.0000 C   0  0
    8.4610  -12.4335    0.0000 C   0  0
    6.9917  -12.7355    0.0000 C   0  0
    5.9956  -11.6141    0.0000 C   0  0
    6.4687  -10.1906    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  8  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 23 33  1  0
 33 34  2  0
 34 20  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33472

> <plate>
NCI_AODXI_1

> <well>
C16

> <supplier_cmpd_name>
Raloxifene

> <ctcr_id>
4185

> <supplier_cmpd_id>
Raloxifene

> <smiles>
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4

> <pd_targets>
{ESR1,MAPT,FFP,ALOX15,TP53,UBE2N,ESR2,LMNA,ALDH1A1,AMPC,NPSR1,FTL,HTT,LEF,BLM,NFO,NS1,HSD17B10,RORC,PMP22,GMNN,KMT2A,CYP3A4,HLA-A,MEN1,AOX1,PLD1,CYP2D6,ADRA1A,C5,CYP2C19,CYP2C9,NFKB1,HTR1B,GPER1,EBP,T
HPO,SIGMAR1,ERG2,TSHR,CHRM1,PLD2,ADRA1B,RECQL,NR1H4,HTR2B,ADRA2B,DRD3,TACR2,MTOR,SLC6A3,OPRD1,FYN,SLC6A4,NR1I2,ACHE,ADRA1D,OPRK1,OPRM1,HTR2C,ADRA2A,ADRA2C,HTR2A,SLC6A2,DRD2,HTR6,ADORA2A}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein",Enzyme,"Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Surface antigen","Secreted protein",Transporter,"Nuc
lear receptor",Transferase,Oxidoreductase,Aminoacyltransferase,Hydrolase,"Family A G protein-coupled receptor",Protease,Reader,"Cytochrome P450",Isomerase,Kinase,"Electrochemical transporter","Nuclear
 hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small mol
ecule receptor (family A GPCR)","Cysteine protease","Protein Kinase","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group A","Short peptide receptor (family A GPCR)","Metal
lo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 2C","Cysteine protease CA clan
","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","Atypical protein kinase group","SLC06 neurotransmitter transporter family","TK pr
otein kinase group","Nuclear hormone receptor subfamily 1 group I","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamil
y 3 group A member 2","Neuropeptide receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2D6","Adrenergic receptor","C
ytochrome P450 2C19","Cytochrome P450 2C9","Cysteine protease C1A family","Serotonin receptor","Steroid-like ligand receptor","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group H mem
ber 4","Dopamine receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Opioid receptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 1 group I member 2","A
denosine receptor","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Glycerophosphol
ipid turnover","Sigma receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Catalytic receptors","Acetylcholine turnover","Steroid hormone receptors",Lipoxygenases,"Neuropeptide S re
ceptor","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","Phosphatidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset",Adrenocept
ors,"5-Hydroxytryptamine receptors","G protein-coupled estrogen receptor","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","1H. Liver X receptor-like receptors","Dopamine recept
ors","Tachykinin receptors",Atypical,"SLC6 neurotransmitter transporter family","Opioid receptors","Receptor kinases","1I. Vitamin D receptor-like receptors","Adenosine receptors","3A. Estrogen recept
ors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","TK: Tyrosine kinase","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"Cell Cycle","Immune System","Signal Transduction",Disease,"Vesicle-mediated transport","DNA Repair","Developmental Biology",Hemostasis,
"Metabolism of proteins","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Cell Cycle Checkpoints","Innate Immune System","Intracellular signaling by se
cond messengers",Mitotic,"Biological oxidations","Infectious disease","Membrane Trafficking","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Nervous system development","
Adaptive Immune System","Metabolism of vitamins and cofactors","Signaling by GPCR","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Disorders of transmembrane t
ransporters","Post-translational protein modification","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving media
tors (SPMs)","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","PIP3 activates AKT signaling","M Phase","Phase I - Functionalization of compounds","Leishmania infection","trans-Golgi Network
 Vesicle Budding","Uptake and actions of bacterial toxins","Homology Directed Repair","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G
1 phase and G1/S transition","Class I MHC mediated antigen processing & presentation","Metabolism of water-soluble vitamins and cofactors","Phospholipid metabolism","GPCR ligand binding","Signaling by
 Interleukins","Metabolism of steroids","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","SLC transporter disorders","HIV Infection","Neurotransmitter clearance",SUMOylation,"GPCR downstr
eam signalling","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Toll Like Re
ceptor 4 (TLR4) Cascade","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Ethanol oxidation","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenes
is","Transcriptional Regulation by MECP2","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","G
1/S Transition","Biosynthesis of DHA-derived SPMs","Antigen processing-Cross presentation","Vitamins B6 activation to pyridoxal phosphate","Glycerophospholipid biosynthesis","Cytochrome P450 - arrange
d by substrate type","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cholesterol biosynthesis","Potential therapeutics for SARS","Bile acid and bile salt metabolism","Transcri
ptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Host Interactions of HIV factors","Serotonin clearance from the synaptic cleft","SUMO E3 ligases SUMOylat
e target proteins","G alpha (i) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","RUNX1 regulates estrogen receptor mediated transcription","Post NMDA receptor activation even
ts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","MyD88-independent TLR4 cascade",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","Anti-inflammatory respons
e favouring Leishmania parasite infection","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Activation o
f the pre-replicative complex","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of maresins","Endosomal/Vacuolar pathway","Synthesis of PA",Xenobio
tics,"Amine ligand-binding receptors","Peptide ligand-binding receptors","Interleukin-1 signaling","Cholesterol biosynthesis via desmosterol","Synthesis of bile acids and bile salts","Regulation of TP
53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","SUMOylation of intracellular receptors","Synthesis of PC","MECP2 regulates neuronal receptors and channels","Opioid Signal
ling","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembl
y","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",Adrenoceptors,"MAP3K8 (TPL2)-dependent 
MAPK1/3 activation","Serotonin receptors","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Dopamine receptors","Tachykinin receptors bind tachyk
inins","Regulation of TP53 Expression and Degradation","Nef and signal transduction","G-protein activation","Autodegradation of the E3 ubiquitin ligase COP1","IKK complex recruitment mediated by RIP1"
,"Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor antagonist","selective estrogen receptor modulator (SERM)"}

> <synonyms>
{raloxifene,84449-90-1,84449901,Keoxifene,Evista,"Raloxifenum (Latin)","Raloxifeno (Spanish)",Raloxifenum,Raloxifeno,"LY 139481",LY-139481,LY139481,UNII-YX9162EO3I,UNIIYX9162EO3I,Optruma,CHEMBL81,"Keo
xifene; LY 139481;",CHEBI:8772,YX9162EO3I,RAL,"Raloxifene (INN:BAN)",T1549,747974,"NSC 747974","Raloxifene hydrochloride",Raloxifene}

> <pdid>
PD004108

> <targets>
{}

> <classes>
{SERM}

> <pubchem_cids>
{5035}

$$$$
NCI_AOD_11
  SciTegic11012413022D

  9  7  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  0
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33473

> <plate>
NCI_AODXI_1

> <well>
E16

> <supplier_cmpd_name>
Mechlorethamine hydrochloride

> <ctcr_id>
15978

> <supplier_cmpd_id>
Mechlorethamine hydrochloride

> <smiles>
Cl.CN(CCCl)CCCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mechlorethamine hydrochloride",HY-B1253,"Chlormethine (hydrochloride)","Chlormethine (hydrochloride)"}

> <pdid>
PD001913

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 33  0  0  1  0            999 V2000
    7.5987   -0.6752    0.0000 Na  0  3
    5.0987   -0.6752    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3549    3.3660    0.0000 C   0  0
   -8.8221    3.0539    0.0000 C   0  0
   -9.2853    1.6272    0.0000 C   0  0
   -8.2815    0.5127    0.0000 C   0  0
   -6.8143    0.8248    0.0000 C   0  0
  -10.7527    1.3119    0.0000 C   0  0
  -11.7585    2.4247    0.0000 O   0  0
  -11.2142   -0.1162    0.0000 N   0  0
  -12.6815   -0.4315    0.0000 C   0  0  1  0  0  0
  -13.1430   -1.8596    0.0000 C   0  0
  -14.6104   -2.1749    0.0000 C   0  0
  -15.0719   -3.6030    0.0000 C   0  0
  -14.0661   -4.7158    0.0000 O   0  5
  -16.5384   -3.9181    0.0000 O   0  0
  -13.6902    0.6798    0.0000 C   0  0
  -13.2319    2.1081    0.0000 O   0  5
  -15.1564    0.3631    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
  9 30  1  0
 30  6  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33  4  1  0
M  CHG  4   1   1   2   1  25  -1  28  -1
M  END
> <name>
NCI_AOD_11

> <id>
33474

> <plate>
NCI_AODXI_1

> <well>
G16

> <supplier_cmpd_name>
Pemetrexed, Disodium salt, Heptahydrate

> <ctcr_id>
8365

> <supplier_cmpd_id>
Pemetrexed, Disodium salt, Heptahydrate

> <smiles>
[Na+].[Na+].NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c2C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alimta,755384,"Pemetrexed, Disodium salt, Heptahydrate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101068009}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 36 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.7124    4.0029    0.0000 N   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -3.7126    6.7423    0.0000 C   0  0
   -2.8309    7.9559    0.0000 C   0  0
   -1.3391    7.7991    0.0000 C   0  0
   -0.7290    6.4288    0.0000 C   0  0
   -1.6105    5.2165    0.0000 C   0  0
   -3.4413    9.3269    0.0000 C   0  0
   -4.0514   10.6972    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8791    2.2804    0.0000 C   0  0
   -2.5628    0.0004    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0072   -7.5016    0.0000 N   0  0
   -1.2895   -8.2559    0.0000 C   0  0
   -1.2847   -9.7558    0.0000 C   0  0
    0.0167  -10.5017    0.0000 O   0  0
    1.3133   -9.7476    0.0000 C   0  0
    1.3086   -8.2476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 13 17  1  0
 17 18  3  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22  5  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33475

> <plate>
NCI_AODXI_1

> <well>
I16

> <supplier_cmpd_name>
Alectinib

> <ctcr_id>
584

> <supplier_cmpd_id>
Alectinib

> <smiles>
CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6

> <pd_targets>
{KDR,MET,ROS1,ALK,SRPK1,RET,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Met family","Tyrosine p
rotein kinase Sev family","TKL protein kinase STKR family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ret family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","SRPK family","Receptor tyrosine kinases (RTKs)
","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVII RTKs: ROS receptors","Type XIX RTKs: Leukocyte tyro
sine kinase (LTK) receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signaling by VEGF","Axon guidance","VEGFA-VEGFR2 Pathway","Semaphorin interactions
","RET signaling","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{ALK,MET}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{Alectinib,1256580-46-7,1256580467,CH5424802,Alecensa,"CH 5424802",AF-802,AF802,UNII-LIJ4CT1Z3Y,UNIILIJ4CT1Z3Y,"Alectinib (CH5424802)",RO5424802,"Alectinib free base","AF 802",LIJ4CT1Z3Y,CH-5424802,CH
EMBL1738797,"1256580-46-7 (free base)","1256580467 (free base)",C30H34N4O2,"Alectinib (USAN:INN)",EMH,T1936,764040,S2762}

> <pdid>
PD003223

> <targets>
{ALK}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{49806720}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 35 39  0  0  1  0            999 V2000
    9.8089    4.5189    0.0000 C   0  0
    8.4855    3.8128    0.0000 C   0  0
    7.1614    3.1063    0.0000 C   0  0
    5.8372    2.3998    0.0000 C   0  0
    5.7875    0.9007    0.0000 O   0  0
    4.5650    3.1911    0.0000 N   0  0
    4.4475    4.6865    0.0000 C   0  0
    2.9890    5.0368    0.0000 C   0  0
    2.2051    3.7579    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0  1  0  0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.2452   -7.0125    0.0000 C   0  0
    5.6840   -7.4366    0.0000 O   0  0
    3.1583   -8.0475    0.0000 N   0  0
    3.5102   -9.5064    0.0000 C   0  0
    2.4254  -10.5424    0.0000 C   0  0
    2.7801  -11.9999    0.0000 C   0  0
    4.2196  -12.4215    0.0000 C   0  0
    5.3045  -11.3856    0.0000 C   0  0
    4.9498   -9.9281    0.0000 N   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33476

> <plate>
NCI_AODXI_1

> <well>
K16

> <supplier_cmpd_name>
Acalabrutinib

> <ctcr_id>
11339

> <supplier_cmpd_id>
Acalabrutinib

> <smiles>
CC#CC(=O)N1CCC[C@H]1c1nc(c2n1ccnc2N)c1ccc(cc1)C(=O)Nc1ccccn1

> <pd_targets>
{FYN,TEC,JAK3,LYN,ERBB2,BMX,BTK,ITK,TXK,ERBB4,EGFR,SRC,LCK,BLK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Tec family","Tyrosine protein kinase JakA family","Tyrosine protein kinase EGFR 
family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Tec family","Janus kinase (JakA) fami
ly","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Immune System","Developmental Biology",Metabolism,"Neuronal System","Signal Transduction","Gene expression (Transcription)","Infectious disease","Cytokine Signaling in Immune system","Nervou
s system development","Metabolism of lipids","Adaptive Immune System","Innate Immune System","Transmission across Chemical Synapses","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","RNA P
olymerase II Transcription","HIV Infection","Signaling by Interleukins","Leishmania infection","Axon guidance","Phospholipid metabolism","TCR signaling","Fc epsilon receptor (FCERI) signaling","Neurot
ransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Signaling by NTRKs","Generic Transcription Pathway","Host Interactions of HIV factors",Interleukin-3,"Interleuk
in-5 and GM-CSF signaling","Interleukin-2 family signaling","Leishmania parasite growth and survival","Semaphorin interactions","PI Metabolism","Parasite infection","Generation of second messenger mol
ecules","FCERI mediated Ca+2 mobilization","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","The
 role of Nef in HIV-1 replication and disease pathogenesis","Interleukin-15 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","Synthesis 
of PIPs at the plasma membrane","Leishmania phagocytosis","Post NMDA receptor activation events","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","RUNX1 regulates transcription 
of genes involved in BCR signaling","Nef and signal transduction","FCGR3A-mediated IL10 synthesis","Sema4D induced cell migration and growth-cone collapse","FCGR3A-mediated phagocytosis","Long-term po
tentiation","EGFR Transactivation by Gastrin","Signalling to RAS","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","p38MAPK events","Nef Mediated CD4 Do
wn-regulation"}

> <broad_targets>
{BTK}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{Acalabrutinib,1420477-60-6,1420477606,ACP-196,ACP196,Calquence,"Acalabrutinib (ACP-196)","Acalabrutinib (ACP196)",UNII-I42748ELQW,UNIII42748ELQW,I42748ELQW,Acalabrutinib(ACP196),"Acalabrutinib (INN)"
,"Acalabrutinib (USAN:INN)",acalabrutinibum,"Calquence (TN)",ACP-196;Acalabrutinib,ACP196;Acalabrutinib,GTPL8912,Acalabr,T3626}

> <pdid>
PD049821

> <targets>
{BTK}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{71226662}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 40 43  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8979    3.7504    0.0000 C   0  0
   -5.1969    4.5004    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 O   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -11.6897    3.7702    0.0000 C   0  0
  -12.9914    3.0247    0.0000 C   0  0
  -14.2878    3.7792    0.0000 C   0  0
  -14.2827    5.2792    0.0000 C   0  0
  -12.9811    6.0247    0.0000 C   0  0
  -11.6846    5.2703    0.0000 N   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9148   -9.7482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
 28 14  1  0
 12 29  2  0
 29  6  1  0
 29 30  1  0
 30 31  2  0
 31  4  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33477

> <plate>
NCI_AODXI_1

> <well>
M16

> <supplier_cmpd_name>
Neratinib

> <ctcr_id>
7187

> <supplier_cmpd_id>
Neratinib

> <smiles>
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C

> <pd_targets>
{PTK2,DSTYK,MERTK,INSR,EIF2AK4,MINK1,ERBB2,HIPK4,EGFR,KDR,FER,ERBB3,FES,FLT3,MELK,RPS6KA2,TNK2,MAP3K11,GAK,STK10,CDK16,STK35,MAP4K3,MAP4K4,STK3,MAP3K10,MAP4K2,STK17A,CSNK1G3,MAP3K3,SYK,CSNK1G2,MAPK8,W
EE1,STK24,MAP4K5,MAP2K7,MAP3K20,SIK2,STK32B,CAMK1D,MAP2K5,PTK2B,MET,BLK,SIK1,INSRR,TNIK,TAOK3,MAP2K2,ERBB4,MAP3K4,MAP3K9,MAP3K19,PRKD3,STK4,PRKD2,STK33,ABL1,FGR,SRC,MAP2K1,MAP3K13,STK17B,EPHB6,CHEK2,P
AK2,LCK,YES1,LYN,PAK1,MAPK10,TXK,CSK,MAP4K1,CSNK1E,NEK3,CHEK1,CDK7,MAP3K2,SLK,BTK,MAP3K12,STK25,STK36,CSF1R,TIE1,HCK,TEK,FYN,AXL,WEE2,NUAK1,MAST1,MST1R,JAK3,NEK2,PRKD1,PAK6,RPS6KA1,STK26,IRAK1,NUAK2,A
BCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,Kinase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","Other protein kinase group","STE protein kinase group"
,"CMGC protein kinase group","CAMK protein kinase group","AGC protein kinase group","TKL protein kinase group","CK1 protein kinase group","ABCC subfamily","ABCB subfamily","Tyrosine protein kinase Fak
 family","Tyrosine protein kinase Axl family","Tyrosine protein kinase InsR family","Other protein kinase PEK family","STE protein kinase STE20 family","Tyrosine protein kinase EGFR family","CMGC prot
ein kinase DYRK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Fer family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK fa
mily","Tyrosine protein kinase Ack family","TKL protein kinase MLK family","Other protein kinase NAK family","CMGC protein kinase CDK family","Other protein kinase NKF4 family","CAMK protein kinase DA
PK family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protein kinase Syk family","CMGC protein kinase MAPK family","Other protein kinase WEE family","STE protein kinas
e STE7 family","AGC protein kinase YANK family","Tyrosine protein kinase Met family","Tyrosine protein kinase Src family","CAMK protein kinase PKD family","CAMK protein kinase unique family","Tyrosine
 protein kinase Abl family","CAMK protein kinase RAD53 family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Csk family","Other protein kinase NEK family","Other protein kinase ULK fam
ily","Tyrosine protein kinase Tie family","AGC protein kinase MAST family","Tyrosine protein kinase JakA family","TKL protein kinase IRAK family","Other protein kinase GCN2 subfamily","STE protein kin
ase MSN subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MELK subfamily","AGC protein kinase RSK subfamily","TKL protein kinase MLK subfamily","STE protein kinase SLK subfamily","C
MGC protein kinase TAIRE subfamily","STE protein kinase KHS subfamily","STE protein kinase MST subfamily","CK1 protein kinase CK1-g","STE protein kinase MEKK2","CMGC protein kinase JNK subfamily","STE
 protein kinase YSK subfamily","CAMK protein kinase QIK subfamily","STE protein kinase TAO subfamily","TKL protein kinase LZK subfamily","STE protein kinase PAKA subfamily","Other protein kinase Nek1"
,"CAMK protein kinase CHK1 subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase SrcA","Other protein kinase WEE1","CAMK protein kinase NuaK subfamily","STE protein kinase PAKB subf
amily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 ki
nases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","ABCC subfamily","ABCB subfa
mily","TK: Tyrosine kinase","Other protein kinases","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","RSK family","TKL: Tyrosine
 kinase-like","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Casein kinase 1 (CK1) family","STE11 family","Mitogen-activated protein kinases (MAP kinases)","STE7 famil
y","YANK family","CAMK1 family","Protein kinase D (PKD) family","CAMK-unique family","MAST family","Non-receptor tyrosine kinases (nRTKs)","Other-unique family","Receptor tyrosine kinases (RTKs)","PEK
 family","MSN subfamily","HIPK subfamily","MELK subfamily","RSK subfamily","Mixed Lineage Kinase (MLK) family","Numb-associated kinase (NAK) family","SLK subfamily","TAIRE subfamily","NKF4 family","KH
S subfamily","MST subfamily","JNK subfamily","WEE family","YSK subfamily","QIK subfamily","TAO subfamily","STE20 subfamily","CHK1 subfamily","PAKA subfamily","NIMA (never in mitosis gene a)- related k
inase (NEK) family","CDK7 subfamily","Unc-51-like kinase (ULK) family","NuaK subfamily","PAKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Fak family","Type XI RTKs: TAM (TYRO3
-","AXL- and MER-TK) receptor family","Type II RTKs: Insulin receptor family","GCN2 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial g
rowth factor) receptor family","Fer family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","MLK subfamily","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor famil
y","Src family","Abl family","LZK subfamily","Type XIII RTKs: Ephrin receptor family","Tec family","Csk family","Type XII RTKs: TIE family of angiopoietin receptors","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,Hemostasis,"Signal Transduction","Cellular responses to external stimuli","Developmental Biology","Immune System","Vesicle-mediated transport",Metabolism,"Cell Cycle","Programmed Cell Death",
"Gene expression (Transcription)","Circadian Clock","DNA Repair","Neuronal System","Infectious disease","Cell surface interactions at the vascular wall","Intracellular signaling by second messengers",
"Cellular responses to stress","Nervous system development","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Diseases of signal transduction by growth factor recept
ors and second messengers","Membrane Trafficking","Signaling by Hippo","Cytokine Signaling in Immune system","Metabolism of lipids","Cell Cycle Checkpoints",Apoptosis,"RNA Polymerase II Transcription"
,Mitotic,"DNA Double-Strand Break Repair","MAPK family signaling cascades","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Leishmania infection","PIP3 activa
tes AKT signaling","Response of EIF2AK4 (GCN2) to amino acid deficiency","Cellular Senescence","Axon guidance","GPCR downstream signalling","Signaling by VEGF","Signaling by SCF-KIT","Signaling by Ins
ulin receptor","Toll-like Receptor Cascades","Oncogenic MAPK signaling","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Signaling by Interleukins","Sphingolipid metabolism","G2/M Che
ckpoints","Apoptotic execution phase","Signaling by NTRKs","Generic Transcription Pathway","HIV Infection","Fc epsilon receptor (FCERI) signaling","Mitotic G2-G2/M phases","Homology Directed Repair","
MAPK1/MAPK3 signaling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by MST1","Regulation of mitotic cell cycle","Response to elevated platelet cytosolic Ca2+","Metaboli
sm of steroids","Parasite infection","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","Semaphorin interactions","G alpha (q) signalling events","VEGFA-VEGFR2 Pathway
","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Golgi Associated Vesicle Biogenesis","Interleukin-1 family signaling","Leishmania parasite gro
wth and survival","Sphingolipid de novo biosynthesis","G2/M DNA damage checkpoint","Apoptotic cleavage of cellular proteins","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Transcription
al regulation by RUNX1","EPH-Ephrin signaling","Transcriptional Regulation by TP53","Host Interactions of HIV factors","FCERI mediated Ca+2 mobilization","G2/M Transition","HDR through Homologous Reco
mbination (HRR) or Single Strand Annealing (SSA)","HIV Life Cycle","Transcriptional Regulation by VENTX","RAF/MAP kinase cascade","Activation of NMDA receptors and postsynaptic events","APC/C-mediated
 degradation of cell cycle proteins","Signaling by ROBO receptors","Platelet degranulation","Bile acid and bile salt metabolism","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signali
ng","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation","CRMPs in Sema3A signaling","IRS-mediated signalling","MyD88 cascade initia
ted on plasma membrane","Signaling downstream of RAS mutants","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Chk1/Chk2(Cds1) mediated inactivation of C
yclin B:Cdk1 complex","Signalling to ERK5","Interleukin-2 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","Signalling to ERKs","EPHB-mediated forward signaling","Regulati
on of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","Centrosome maturation","HDR through Homologous Recombination (HRR)","Late Phase of HIV Life Cycle","Post NMDA rece
ptor activation events","Interleukin-15 signaling","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Activation of RAC1","Synthesis of bile acids and bile salts","FCGR3A-
mediated phagocytosis","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","PI3K Cascade","MAP kinase activation","FCGR3A-mediated IL10 synthesis","Sema4D mediat
ed inhibition of cell attachment and migration","Prolonged ERK activation events","Signalling to RAS","Regulation of TP53 Expression and Degradation","Nef and signal transduction","Nef-mediates down m
odulation of cell surface receptors by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand 
Exchange","Transcription of the HIV genome","Long-term potentiation","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of bile aci
ds and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Frs2-med
iated activation","p38MAPK events","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand ex
change","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","activated TAK1 mediates p38 MAPK activation","CREB pho
sphorylation","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","APC-Cdc20 mediated degradation of Nek2A","Formation of HIV-1 elongation comple
x containing HIV-1 Tat"}

> <broad_targets>
{EGFR,ERBB2,KDR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"ERATINIB (HKI272",Q-101402,Q101402,Q6995920,Neratinib,698387-09-6,698387096,HKI-272,HKI272,"Neratinib (HKI-272)","Neratinib (HKI272)",Nerlynx,"HKI 272",Neratinib(HKI-272),Neratinib(HKI272),UNII-JJH9
4R3PWB,UNIIJJH94R3PWB,PB-272,PB272,JJH94R3PWB,CHEMBL180022,"698387-09-6 (free base)","698387096 (free base)",WAY-179272,WAY179272,C30H29ClN6O3,"Neratinib (USAN:INN)",18404,S2150,neratinib}

> <pdid>
PD003298

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{}

> <pubchem_cids>
{9915743}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 37 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -3.9039    3.7478    0.0000 C   0  0
   -3.9049    5.2478    0.0000 C   0  0
   -2.6064    5.9986    0.0000 C   0  0
   -2.6043    7.4995    0.0000 O   0  0
   -1.3039    8.2489    0.0000 C   0  0
   -1.3018    9.7497    0.0000 C   0  0
   -0.0015   10.4991    0.0000 N   0  0
    0.1405   11.9796    0.0000 C   0  0
    1.6086   12.2873    0.0000 C   0  0
    2.3550   10.9862    0.0000 C   0  0
    1.3481    9.8743    0.0000 C   0  0
   -1.3068    5.2495    0.0000 C   0  0
   -1.3058    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 S   0  0
   -5.1935   -1.4856    0.0000 O   0  0
   -6.4953   -2.2305    0.0000 O   0  0
   -6.5020   -3.7306    0.0000 N   0  0
   -7.7992   -2.9757    0.0000 C   0  0
   -9.1013   -3.7204    0.0000 C   0  0
   -7.7935   -1.4758    0.0000 C   0  0
   -9.0952   -2.2206    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 10 19  1  0
 19 20  2  0
 20  7  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33478

> <plate>
NCI_AODXI_1

> <well>
O16

> <supplier_cmpd_name>
Fedratinib

> <ctcr_id>
2863

> <supplier_cmpd_id>
Fedratinib

> <smiles>
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C

> <pd_targets>
{DCLK1,ABL1,CSF1R,EGFR,EPHA3,MAP3K2,CIT,STK38,NEK6,RPS6KA6,ULK2,TAOK2,CDK4,FLT3,ROCK2,KIT,RET,IRAK3,CAMK2B,JAK1,TLK2,INSR,STK11,MYLK4,SBK1,DCLK2,ERBB4,BMPR2,ERN1,EPHB2,CAMK1D,FGFR2,CAMKK1,NEK9,CAMK2G,
LRRK2,WEE2,BRD4,BRDT,IRAK1,BLK,PAK2,MAPK8,RPS6KA1,NEK4,TTK,CLK2,PLK3,BRAF,EPHB1,EPHB6,JAK2,TLK1,LATS2,STK36,IRAK4,TAOK3,MAP3K9,TBK1,SRPK3,COQ8B,MAP3K19,MAP2K2,STK33,MUSK,SIK1,PRKG2,GAK,DAPK3,CDK7,MKNK
1,DDR1,FES,RIPK1,EPHB4,MAP3K13,MAP2K4,JAK3,AURKC,AURKB,STK16,ACVRL1,FGFR3,PHKG2,EIF2AK4,PAK4,STK26,BMP2K,PAK6,CAMK1G,RIOK1,TSSK1B,MYLK2,ZAP70,NTRK1,NEK3,PDGFRB,MAPK6,PIP4K2B,ULK1,PRPF4B,ALK,AURKA,YES1
,PLK4,CHEK1,PIK3CA,DMPK,MYLK,DYRK1B,STK17A,PLK1,SRC,CDK16,PHKG1,STK25,STK39,SIK2,CAMK2A,TNNI3K,MET,TYK2,HCK,LYN,MARK3,MAP3K3,CDK18,MAP4K2,INSRR,COQ8A,FGFR4,FGFR1,MAP3K20,ROCK1,NTRK2,MAPK9,HIPK4,NEK11,
HIPK1,ANKK1,NEK5,PRKAA2,NEK2,CDKL5,RPS6KB1,MAP4K3,TNK1,EPHA4,TAOK1,ITK,HIPK3,CDK15,MAP3K12,CDK17,CLK1,PRKAA1,TEK,IGF1R,MINK1,MAP4K1,ACVR1,BMPR1B,MARK1,MYLK3,CSNK2A1,TNK2,AXL,MAP3K11,ABL2,PI4KB,PIK3CG,
ACVR1B,CAMK1,TGFBR2,EPHA6,PAK5,EPHA8,RIPK4,HIPK2,MARK4,FYN,PKN1,SBK3,IKBKB,FLT1,LIMK1,FGR,SRPK1,WEE1,CASK,STK17B,RPS6KA3,ROS1,EIF2AK1,FLT4,RPS6KA4,EPHA1,RPS6KA5,TIE1,LIMK2,PTK6,STK10,CAMKK2,PLK2,CDK14
,BMX,MATK,MAPK10,CDKL2,NEK1,SLK,NUAK1,NEK7,GRK7,NIM1K,PTK2,CDPK1,ULK3,KDR,EPHA7,NTRK3,CAMK2D,BTK,RPS6KA2,CDK9,CLK4,PIP4K2C,NUAK2,MAP3K7,LTK,PAK1,FER,MAPK7,MAP2K1,RIPK2,PRKD3,PDGFRA,PTK2B,MERTK,DAPK2,A
AK1,PRKG1,SRPK2,DDR2,PIP5K1A,MARK2,MKNK2,PKNB,SRMS,MAP2K3,CSK,SYK,CSNK2A2,FRK,RIOK3,EPHA2,DCLK3,IKBKE,MELK,CILK1,MAP2K5,GRK4,PRKCE,MAP3K4,SGK3,DAPK1,MAPK15,DSTYK,TXK,LCK,TESK1,CHUK,EIF2AK2,SNRK,RIOK2,
MAP3K10,SIK3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Kinase,Transferase,Reader,"Protein Kinase",Bromodomain,"CAMK protein kinase group","TK protein kinase group","STE protein kinase group","AGC prote
in kinase group","Other protein kinase group","CMGC protein kinase group","TKL protein kinase group","Atypical protein kinase group","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Abl fa
mily","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Eph family","STE protein kinase STE11 family","AGC protein kinase DMPK family","AGC protein 
kinase NDR family","Other protein kinase NEK family","AGC protein kinase RSK family","Other protein kinase ULK family","STE protein kinase STE20 family","Tyrosine protein kinase Ret family","TKL prote
in kinase IRAK family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase JakA family","Other protein kinase TLK family","Tyrosine protein kinase InsR family","CAMK protein kinase CAMK1 famil
y","CAMK protein kinase MLCK family","Other protein kinase NKF1 family","TKL protein kinase STKR family","Tyrosine protein kinase FGFR family","Other protein kinase CAMKK family","TKL protein kinase L
RRK family","Other protein kinase WEE family","Tyrosine protein kinase Src family","CMGC protein kinase MAPK family","Other protein kinase TTK family","CMGC protein kinase CLK family","Other protein k
inase PLK family","TKL protein kinase RAF family","TKL protein kinase MLK family","Other protein kinase IKK family","CMGC protein kinase SRPK family","Atypical protein kinase ABC1 family","STE protein
 kinase STE7 family","CAMK protein kinase unique family","Tyrosine protein kinase Musk family","AGC protein kinase PKG family","Other protein kinase NAK family","CAMK protein kinase DAPK family","CMGC
 protein kinase CDK family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Fer family","TKL protein kinase RIPK family","Other protein kinase AUR fa
mily","CAMK protein kinase PHk family","Other protein kinase PEK family","Atypical protein kinase RIO family","CAMK protein kinase TSSK family","Tyrosine protein kinase Syk family","Tyrosine protein k
inase Trk family","CMGC protein kinase DYRK family","Tyrosine protein kinase Met family","CMGC protein kinase CDKL family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Tec family","Ty
rosine protein kinase Tie family","Other protein kinase CK2 family","Tyrosine protein kinase Axl family","AGC protein kinase PKN family","Tyrosine protein kinase VEGFR family","TKL protein kinase LISK
 family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Csk family","AGC protein kinase GRK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Alk family","CAMK prote
in kinase PKD family","CMGC protein kinase RCK family","AGC protein kinase PKC family","AGC protein kinase SGK family","STE protein kinase MEKK2","AGC protein kinase CRIK subfamily","AGC protein kinas
e RSK subfamily","STE protein kinase TAO subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase LKB subfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase Meta subfam
ily","Other protein kinase WEE1","STE protein kinase PAKA subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase MLK subfamily","Atypical protein kinase ABC1-A subfamily","CAMK protein kin
ase QIK subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase MNK subfamily","TKL protein kinase LZK subfamily","TKL protein kinase STKR Type 1 subfamily","Other protein kinase GCN2 sub
family","STE protein kinase PAKB subfamily","STE protein kinase YSK subfamily","Atypical protein kinase RIO1 subfamily","Other protein kinase Nek1","CMGC protein kinase ERK3","CAMK protein kinase CHK1
 subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase TAIRE subfamily","STE protein kinase FRAY subfamily","TKL protein kinase HH498 subfamily","CAM
K protein kinase MARK subfamily","CMGC protein kinase PCTAIRE","STE protein kinase KHS subfamily","CMGC protein kinase HIPK subfamily","Other protein kinase Nek11","CAMK protein kinase AMPK subfamily"
,"AGC protein kinase p70 subfamily","CMGC protein kinase PFTAIRE","STE protein kinase MSN subfamily","TKL protein kinase STKR1","Tyrosine protein kinase SrcA","TKL protein kinase LIMK subfamily","Othe
r protein kinase HRI","AGC protein kinase MSK subfamily","STE protein kinase SLK subfamily","Other protein kinase PLK2","CAMK protein kinase NuaK subfamily","AGC protein kinase GRK subfamily","CAMK pr
otein kinase NIM1 subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase ERK5","Tyrosine protein kinase Srm","Atypical protein kinase RIO3 subfamily",
"CAMK protein kinase MELK subfamily","CMGC protein kinase MAK","AGC protein kinase PKC eta subfamily","TKL protein kinase TESK subfamily","Other protein kinase PKR","Atypical protein kinase RIO2 subfa
mily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","Bromodomain-containing proteins","CAMK: Calcium/calmodulin-dependent protein kina
ses","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Enzymatic bromodo
main-containing proteins","Non-enzymatic BRD containing proteins",Atypical,"Lipid modifying kinases","DCAMKL family","TK: Tyrosine kinase","STE11 family","DMPK family","NDR family","Other protein kina
ses","RSK family","STE20 family","Cyclin-dependent kinase (CDK) family","TKL: Tyrosine kinase-like","CAMK2 family","CAMK-like (CAMKL) family","Myosin Light Chain Kinase (MLCK) family","CAMK1 family","
Bromodomain kinase (BRDK) family","Mitogen-activated protein kinases (MAP kinases)","CLK family","SRPK family","ABC1 family","STE7 family","CAMK-unique family","Protein kinase G (PKG) family","Death-a
ssociated kinase (DAPK) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Phosphorylase kinase (PHK) family","RIO family","Testis specific kinase (TSSK) family","Type II PIP kinases (1-phospha
tidylinositol-5-phosphate 4-kinase family)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Cyclin-dependent kin
ase-like (CDKL) family","1-phosphatidylinositol 4-kinase family","Protein kinase N (PKN) family","CASK family","G protein-coupled receptor kinases (GRKs)","Protein kinase D (PKD) family","Type I PIP k
inases (1-phosphatidylinositol-4-phosphate 5-kinase family)","RCK family","Protein kinase C (PKC) family","SGK family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Other
 DMPK family kinases","NIMA (never in mitosis gene a)- related kinase (NEK) family","RSK subfamily","Unc-51-like kinase (ULK) family","TAO subfamily","CDK4 subfamily","Rho kinase","Interleukin-1 recep
tor-associated kinase (IRAK) family","Tousled-like kinase (TLK) family","LKB subfamily","NKF1 family","Receptor serine/threonine kinase (RSTK) family","IRE family","CAMKK family","Leucine-rich repeat 
kinase (LRRK) family","WEE family","PAKA subfamily","JNK subfamily","TTK family","Polo-like kinase (PLK) family","RAF family","Mixed Lineage Kinase (MLK) family","IKK family","ABC1-B subfamily","STE20
 subfamily","QIK subfamily","Numb-associated kinase (NAK) family","CDK7 subfamily","MKN subfamily","Receptor interacting protein kinase (RIPK) family","Aurora kinase (Aur) family","NAK family","PEK fa
mily","PAKB subfamily","YSK subfamily","RIO1 subfamily","ERK subfamily","PRP4 subfamily","CHK1 subfamily","GEK subfamily","Dyrk1 subfamily","TAIRE subfamily","FRAY subfamily","MARK subfamily","KHS sub
family","HIPK subfamily","AMPK subfamily","p70 subfamily","MSN subfamily","Casein kinase 2 (CK2) family","LIM domain kinase (LISK) family","MSK subfamily","SLK subfamily","NuaK subfamily","Opsin/rhodo
psin kinases","NIM1 subfamily","CDK9 subfamily","RIO3 subfamily","MELK subfamily","GRK4 subfamily","Eta subfamily","Erk7 subfamily","Other-unique family","SNRK subfamily","RIO2 subfamily","Abl family"
,"Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RET","Janus kinase (JakA)
 family","Type II RTKs: Insulin receptor family","Type II receptor serine/threonine kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family","Meta subfamily","Src family","MLK subfamily"
,"Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Fer family","LZK subfamily","Type I receptor serine/threonine kinases","GCN2 subfamily","Syk family","Type VII RTKs: Neurotrophin
 receptor/Trk family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","HH498 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Ack family","Tec family","Type X
II RTKs: TIE family of angiopoietin receptors","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","LIMK subfamily"
,"Type XVII RTKs: ROS receptors","Other PEK family kinases","Csk family","Fak family","TAK1 subfamily","TESK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","Developmental Biology","Cell Cycle","Neuronal System","Immune System","Metabolism of proteins","Extracellular matrix organization","Ci
rcadian Clock","Vesicle-mediated transport","Programmed Cell Death",Metabolism,"Cellular responses to external stimuli","Metabolism of RNA",Autophagy,"DNA Repair","Muscle contraction","Organelle bioge
nesis and maintenance",Hemostasis,"Transport of small molecules","Cell-Cell communication","Infectious disease","RNA Polymerase II Transcription","Signaling by GPCR","Nervous system development","Sign
aling by Rho GTPases",Mitotic,"Transmission across Chemical Synapses","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Innat
e Immune System","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Signaling by TGFB family members","Unfolded Protein Response (UPR)","Signaling by Non-Receptor Ty
rosine Kinases","Signaling by Hippo","ECM proteoglycans","MAPK family signaling cascades","Membrane Trafficking",Apoptosis,"Non-integrin membrane-ECM interactions","Metabolism of carbohydrates","Cellu
lar responses to stress","rRNA processing","Adaptive Immune System",Macroautophagy,"DNA Double-Strand Break Repair","Cardiac conduction","MTOR signalling","Metabolism of lipids","Signaling by NODAL","
Cilium Assembly","Cell Cycle Checkpoints","Signaling by Hedgehog","Cell surface interactions at the vascular wall","Platelet homeostasis","Ion channel transport","Cell junction organization","Leishman
ia infection","Generic Transcription Pathway","GPCR downstream signalling","Axon guidance","RHO GTPase Effectors","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G
1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by KIT in disease","Toll-like Receptor Cascades","Interferon Signaling","PIP3 activates AKT signaling","Signaling by BMP","IRE1a
lpha activates chaperones","Signaling by FGFR in disease","Signaling by PTK6","SARS-CoV Infections","HIV Infection","Signaling by NTRKs","MAPK1/MAPK3 signaling","trans-Golgi Network Vesicle Budding","
Caspase activation via extrinsic apoptotic signalling pathway","Signaling by FGFR","Signaling by Interleukins","Glycogen metabolism","Response of EIF2AK4 (GCN2) to amino acid deficiency","Apoptotic ex
ecution phase","rRNA processing in the nucleus and cytosol","TCR signaling","MAPK6/MAPK4 signaling","Selective autophagy","Mitotic G2-G2/M phases","Homology Directed Repair","Ion homeostasis","Oncogen
ic MAPK signaling","Regulation of mitotic cell cycle","mTORC1-mediated signalling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Cellular Senescence","Signaling by VEGF","Phosph
olipid metabolism","Regulation of signaling by NODAL","Signaling by TGF-beta Receptor Complex in Cancer","Anchoring of the basal body to the plasma membrane","G2/M Checkpoints","Response of EIF2AK1 (H
RI) to heme deficiency","Neutrophil degranulation","Signaling by ERBB2","Hedgehog 'on' state","Signaling by SCF-KIT","Sphingolipid metabolism","Signaling by PDGFR in disease","Clathrin-mediated endocy
tosis","Nitric oxide stimulates guanylate cyclase","Fcgamma receptor (FCGR) dependent phagocytosis","Stimuli-sensing channels","Fc epsilon receptor (FCERI) signaling","Cell-extracellular matrix intera
ctions","Influenza Infection","Parasite infection","Transcriptional Regulation by VENTX","G alpha (q) signalling events","EPH-Ephrin signaling","RHO GTPases activate CIT","Mitotic Prophase","Activatio
n of NMDA receptors and postsynaptic events","G1 Phase","Insulin receptor signalling cascade","Semaphorin interactions","Drug resistance of KIT mutants","RET signaling","Toll Like Receptor 2 (TLR2) Ca
scade","Antiviral mechanism by IFN-stimulated genes","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by TP53","Signaling by FGFR2 in disease","PTK6 promotes HIF1A stabilizati
on","Potential therapeutics for SARS","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX1","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Toll Like Receptor 4 (
TLR4) Cascade","RAF/MAP kinase cascade","Golgi Associated Vesicle Biogenesis","Caspase activation via Dependence Receptors in the absence of ligand","HIV Life Cycle","Signaling by FGFR4","Interleukin-
2 family signaling","Mitotic Metaphase and Anaphase","Signaling by FGFR3 in disease","Glycogen breakdown (glycogenolysis)","Signaling by ROBO receptors","Apoptotic cleavage of cellular proteins","Majo
r pathway of rRNA processing in the nucleolus and cytosol","Generation of second messenger molecules",Mitophagy,"Leishmania parasite growth and survival","G2/M Transition","HDR through Homologous Reco
mbination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR1 in disease","RHO GTPases activate PAKs","Interferon alpha/beta signaling","Signaling by RAS mutants","Interleukin-1 family signali
ng","APC/C-mediated degradation of cell cycle proteins","IGF1R signaling cascade","Oxidative Stress Induced Senescence","VEGFA-VEGFR2 Pathway","PI Metabolism","Loss of Function of SMAD2/3 in Cancer","
RHO GTPases activate PKNs","VEGF ligand-receptor interactions","G2/M DNA damage checkpoint","L1CAM interactions","Downregulation of ERBB2 signaling","G alpha (i) signalling events","Signaling by NTRK3
 (TRKC)","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","Cargo recognition for clathrin-mediated endocytosis","cGMP effects","PTK6 Down-Regulation","PTEN Regulation","Role of p
hospholipids in phagocytosis","FCERI mediated Ca+2 mobilization","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","NS1 Mediated Effects on Host Pathways","Leishmani
a phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","EPHA-mediated growth cone collapse","Nuclear Envelope Breakdown","Post NMDA receptor activation events","Cyclin D associated events 
in G1","IRS-mediated signalling","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","Toll Like Receptor TLR6:TLR2 Cascade","ISG15 antiviral mechanism",PI5P,"PP2A and IER3 Regulate PI3K
/AKT Signaling","Regulation of TP53 Activity","EPHB-mediated forward signaling","FGFR2 mutant receptor activation","MyD88 cascade initiated on plasma membrane","RUNX1 regulates transcription of genes 
involved in BCR signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","MyD88-independent TLR4 cascade","RAS processing","Late Phase of HIV Life Cycle","Negati
ve regulation of FGFR4 signaling","CRMPs in Sema3A signaling","Interleukin-15 signaling","Mitotic Anaphase","Signaling by FGFR3 point mutants in cancer","Activation of RAC1","Receptor Mediated Mitopha
gy","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","HDR through Homologous Recombination (HRR)","FGFR1 mutant receptor activation","Regulation of IFNA sig
naling","Signaling downstream of RAS mutants","Interleukin-1 signaling","Downstream signaling of activated FGFR4","Activation of TRKA receptors","Activation of APC/C and APC/C:Cdc20 mediated degradati
on of mitotic proteins","IRS-related events triggered by IGF1R","Role of ABL in ROBO-SLIT signaling","Synthesis of PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","SMAD2/3 Phosp
horylation Motif Mutants in Cancer","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","VEGF binds to VEGFR leading to receptor dimerization","Chk1/Chk2(
Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Assembly and cell surface presentation of NMDA receptors","Recycling pathway of L1","Visual phototransduction","VEGFR2 mediated cell proliferatio
n","Activated NTRK3 signals through PI3K","Imatinib-resistant PDGFR mutants","Interleukin-2 signaling","Regulation of PTEN stability and activity","Signalling to ERK5","Inhibition of PKR","FCGR3A-medi
ated phagocytosis","EGFR Transactivation by Gastrin","Activation of NIMA Kinases NEK9",NEK6,NEK7,"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","PI3K Cascade","Sema
4D induced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Regulation of TP53 Activity through Phosphorylation","Long-term potentiation","Activated po
int mutants of FGFR2","Activation of RAC1 downstream of NMDARs","MAP kinase activation","Nef and signal transduction","Prolonged ERK activation events","TRIF(TICAM1)-mediated TLR4 signaling","Transcri
ption of the HIV genome","Spry regulation of FGF signaling","Separation of Sister Chromatids","FGFR3 mutant receptor activation","Regulation of TP53 Activity through Acetylation","FCGR3A-mediated IL10
 synthesis","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Signaling by cytosolic FGFR1 fusion mutants","Signalli
ng to RAS","Sema4D mediated inhibition of cell attachment and migration","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","APC/C:Cdc20 m
ediated degradation of mitotic proteins","Activation of AMPK downstream of NMDARs","CD163 mediating an anti-inflammatory response","The phototransduction cascade","Nef-mediates down modulation of cell
 surface receptors by recruiting them to clathrin adapters","RSK activation","Ras activation upon Ca2+ influx through NMDA receptor","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclea
r events mediated by MAP kinases","ARMS-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Frs2-mediated activation","HIV Transcription Elongation","IKK complex recruitment m
ediated by RIP1","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Signaling by activated point mutants of FGFR3","PI5P Regulates TP53 Acetylation","Loss of Nlp f
rom mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycl
e checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Nef Mediated CD4 Down-regulation","Activation of t
he AP-1 family of transcription factors","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","Formation of HIV-1 elong
ation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRD4,JAK1,JAK2,JAK3,TYK2}

> <broad_moa>
{"FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{Fedratinib,936091-26-8,936091268,Tg-101348,Tg101348,TG101348,SAR302503,"TG 101348",SAR-302503,"Fedratinib (SAR302503, TG101348)",UNII-6L1XP550I6,UNII6L1XP550I6,"TG101348 (SAR302503)","SAR 302503",CHE
MBL1287853,C27H36N6O3S,6L1XP550I6,"936091-26-8 (free base)","936091268 (free base)",Inrebic,T1995,S2736,SY-TG101348,TG-101348}

> <pdid>
PD003532

> <targets>
{JAK,JAK2,Apoptosis}

> <classes>
{JAK/STAT,Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{16722836}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 34 37  0  0  1  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 F   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -1.3124    8.2450    0.0000 Cl  0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 O   0  0
   -2.6531   -3.1237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 26 27  1  0
 27 28  2  0
 28 10  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33479

> <plate>
NCI_AODXI_1

> <well>
A17

> <supplier_cmpd_name>
Afatinib

> <ctcr_id>
1768

> <supplier_cmpd_id>
Afatinib

> <smiles>
CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4

> <pd_targets>
{PHKG1,PHKG2,MAPK14,MAP2K5,TXK,EPHA6,BLK,MAPK9,DYRK2,EPHB6,ABL1,EGFR,ERBB2,STK10,FLT3,MET,AXL,CSNK1E,ERBB3,MAPK10,HIPK4,ERBB4,SLK,RPS6KA6,STK17A,GAK,SBK1,FRK,HCK,CIT,DYRK1A,DYRK1B,SRC,LCK,MKNK2,MKNK1,
IRAK1,RIPK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","TK protein kinase group","CK1 protein kinase group","AGC prot
ein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase PHk family","CMGC protein kinase MAPK family","STE protein kinase STE7 family","Tyrosine protein kinase T
ec family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src family","CMGC protein kinase DYRK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","STE p
rotein kinase STE20 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Axl family","CK1 protein kinase CK1 family","AGC protein kinase RSK fam
ily","CAMK protein kinase DAPK family","Other protein kinase NAK family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","CAMK protein kinase MAPKAPK family","TKL protein kinase IR
AK family","TKL protein kinase RIPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase SLK subfamily","CMGC prote
in kinase HIPK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7",
"Sterile 11","Sterile 20 kinases","Receptor kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases
)","STE7 family","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Casein kinase 1 (CK1) family","RSK family","Death-associated kinas
e (DAPK) family","Other protein kinases","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor ty
rosine kinases (RTKs)","JNK subfamily","Dyrk2 subfamily","SLK subfamily","HIPK subfamily","RSK subfamily","Numb-associated kinase (NAK) family","NKF1 family","Other DMPK family kinases","Dyrk1 subfami
ly","MKN subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Receptor interacting protein kinase (RIPK) family","Tec family","Type XIII RTKs: Ephrin receptor family","Src family","Abl
 family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTK
s: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction","Developmental Biology","Gene expression (Transcription)",Disease,"Cell Cycle","Neuronal System","Vesicle-mediated transport","Metabolism of carbohydr
ates","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR",Mitotic,"Intracellular sig
naling by second messengers","Transmission across Chemical Synapses","Membrane Trafficking","Signaling by Rho GTPases","Glycogen metabolism","Toll-like Receptor Cascades","Signaling by NTRKs","Fc epsi
lon receptor (FCERI) signaling","Axon guidance","Generic Transcription Pathway","Leishmania infection","GPCR downstream signalling","Neutrophil degranulation","Signaling by Insulin receptor","Signalin
g by VEGF","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","HIV Infection","RHO GTPase E
ffectors","Mitotic G1 phase and G1/S transition","Signaling by FGFR","Glycogen breakdown (glycogenolysis)","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","FCERI mediated Ca+2 mobili
zation","EPH-Ephrin signaling","Transcriptional regulation by RUNX1","Transcriptional Regulation by TP53","Parasite infection","G alpha (q) signalling events","Semaphorin interactions","Insulin recept
or signalling cascade","VEGFA-VEGFR2 Pathway","G2/M Transition","Negative regulation of the PI3K/AKT network","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesi
s","PTEN Regulation","Host Interactions of HIV factors","RHO GTPases activate CIT","G0 and Early G1","Signaling by FGFR4","MyD88 cascade initiated on plasma membrane","Signalling to ERK5","EPHA-mediat
ed growth cone collapse","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of TP53 Activity","EPHB-mediated forward signaling","Leishmania phagocytosis","Gastrin-CREB sign
alling pathway via PKC and MAPK","Sema4D in semaphorin signaling","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Post NMDA receptor activation even
ts","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Negative regulation of FGFR4 signaling","MAP kinase activation","R
egulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","PI3K Cascade","Sema4D med
iated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","CREB1 phosphorylation through NMDA receptor-mediated activat
ion of RAS signaling","Nef and signal transduction","Signalling to RAS","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry 
regulation of FGF signaling","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","RSK activation","p38MAPK events","Nef Mediated CD4 Down-regulation","activat
ed TAK1 mediates p38 MAPK activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{SCHEMBL185621,ANW-73780,ANW73780,ANW-74863,ANW74863,NCGC00185000-02,NCGC0018500002,NCGC00185000-03,NCGC0018500003,Q27166502,T2303,Afatinib,BIBW2992}

> <pdid>
PD003240

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{}

> <pubchem_cids>
{57519523}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 35 39  0  0  1  0            999 V2000
    4.3452   -0.0184    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8817   -2.5602    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 N   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
   -6.5018   -3.7420    0.0000 C   0  0
   -6.5067   -5.2420    0.0000 O   0  0
   -7.7992   -2.9877    0.0000 C   0  0
   -9.1010   -3.7330    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7504   -7.0088    0.0000 C   0  0
    4.2462   -6.8960    0.0000 C   0  0
    5.0948   -8.1338    0.0000 O   0  0
    6.5912   -8.0188    0.0000 C   0  0
    7.4412   -9.2547    0.0000 C   0  0
    8.9366   -9.1367    0.0000 C   0  0
    9.5820   -7.7827    0.0000 C   0  0
    8.7321   -6.5467    0.0000 C   0  0
    7.2368   -6.6647    0.0000 C   0  0
    4.8963   -5.5442    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
  9 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  4  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  2  0
 35 23  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33480

> <plate>
NCI_AODXI_1

> <well>
B17

> <supplier_cmpd_name>
Zanubrutinib

> <ctcr_id>
15051

> <supplier_cmpd_id>
Zanubrutinib

> <smiles>
NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1c4ccc(Oc5ccccc5)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BGB-3111,HY-101474A,Zanubrutinib,Zanubrutinib}

> <pdid>
PD102989

> <targets>
{BTK,Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
NCI_AOD_11
  SciTegic11012413022D

 67 74  0  0  1  0            999 V2000
   -9.8785   -1.2799    0.0000 C   0  0
  -10.6159    0.0263    0.0000 C   0  0
   -9.8539    1.3170    0.0000 C   0  0
   -8.7906    1.7767    0.0000 C   0  0
   -7.6213    2.8080    0.0000 C   0  0  1  0  0  0
   -9.3949    5.3852    0.0000 C   0  0
   -9.0562    3.7760    0.0000 N   0  0
   -9.9666    2.2821    0.0000 C   0  0
   -7.2598    3.9925    0.0000 C   0  0
   -6.3969    4.7752    0.0000 C   0  0
   -5.0847    4.7896    0.0000 C   0  0
   -4.4469    5.9968    0.0000 N   0  0
   -5.4807    6.7939    0.0000 C   0  0
   -5.3783    7.9659    0.0000 C   0  0
   -6.4350    8.5643    0.0000 C   0  0
   -7.7902    7.7717    0.0000 C   0  0
   -7.7896    6.6020    0.0000 C   0  0
   -6.6978    6.0821    0.0000 C   0  0
   -4.6571    3.9977    0.0000 C   0  0  1  0  0  0
   -5.4925    3.1494    0.0000 C   0  0
   -3.4221    4.8504    0.0000 C   0  0
   -2.0670    4.2072    0.0000 O   0  0
   -3.5421    6.3465    0.0000 O   0  0
   -2.3077    7.1987    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -6.3927    1.5708    0.0000 O   0  0
   -7.2597    0.3467    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
   -2.4335   -2.6692    0.0000 C   0  0
   -0.5665   -0.7830    0.0000 C   0  0  1  0  0  0
    0.6997   -1.5161    0.0000 C   0  0  2  0  0  0
   -0.6257   -2.2184    0.0000 O   0  0
    2.0326   -0.7830    0.0000 C   0  0  2  0  0  0
    3.3301   -1.5369    0.0000 O   0  0
    3.3273   -3.0377    0.0000 C   0  0
    2.4602   -3.5358    0.0000 C   0  0
    4.6244   -3.7910    0.0000 O   0  0
    2.0326    0.6831    0.0000 C   0  0  2  0  0  0
    3.3312   -0.0685    0.0000 C   0  0
    4.1981    0.4300    0.0000 C   0  0
    3.2821    1.3995    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  2  0  0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
    1.9918   -2.2373    0.0000 C   0  0
    1.9807   -3.2373    0.0000 O   0  0
    3.3001   -1.5018    0.0000 O   0  0
    4.5909   -2.2657    0.0000 C   0  0
   11.0251    4.2614    0.0000 O   0  0
   11.0251    2.7614    0.0000 C   0  0
    9.7251    2.0114    0.0000 C   0  0
    9.7251    0.5114    0.0000 O   0  0
    8.4251    2.7614    0.0000 C   0  0
    8.4251    4.2614    0.0000 O   0  0
    7.1258    2.0119    0.0000 O   0  0
   12.3251    2.0114    0.0000 C   0  0
   12.3251    0.5114    0.0000 O   0  0
   13.6244    2.7610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 35 33  1  6
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  6
 44 45  1  0
 43 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 51  1  1
 52 27  1  0
 52 35  1  0
 52 53  1  0
 53 43  1  0
 53 49  1  1
 36 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  2  0
 59 65  1  0
 65 66  1  0
 65 67  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33481

> <plate>
NCI_AODXI_1

> <well>
C17

> <supplier_cmpd_name>
Vinorelbine tartrate

> <ctcr_id>
1173

> <supplier_cmpd_id>
Vinorelbine tartrate

> <smiles>
CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VINORELBINE BITATRATE",MLS001401463,HMS2051D08,CCG-101008,CCG101008,NC00258,SMR000469210,AB01274128-01,AB0127412801,T6213,SAM001246780,"Vinorelbine Tartrate",CPD000469210}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23581803}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 N   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0982    3.7435    0.0000 C   0  0
  -10.3985    2.9956    0.0000 C   0  0
  -11.6964    3.7476    0.0000 C   0  0
  -11.6941    5.2476    0.0000 C   0  0
  -10.3939    5.9956    0.0000 C   0  0
  -10.3884    7.4964    0.0000 C   0  0
   -9.0864    8.2430    0.0000 N   0  0
   -7.7911    7.4865    0.0000 N   0  0
   -6.4883    8.2300    0.0000 C   0  0
   -6.4808    9.7299    0.0000 C   0  0
   -7.7760   10.4864    0.0000 C   0  0
   -9.0788    9.7430    0.0000 C   0  0
  -10.3741   10.4995    0.0000 O   0  0
   -5.1924    7.4731    0.0000 C   0  0
   -5.1974    5.9730    0.0000 C   0  0
   -3.9010    5.2186    0.0000 C   0  0
   -2.5994    5.9641    0.0000 C   0  0
   -2.5942    7.4641    0.0000 C   0  0
   -3.8907    8.2186    0.0000 C   0  0
   -1.2919    8.2101    0.0000 C   0  0
    0.0097    8.9556    0.0000 N   0  0
   -9.0960    5.2436    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 20  1  0
 25 26  2  0
 22 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  3  0
 18 35  2  0
 35 14  1  0
  5 36  1  0
 36 37  1  0
 37  2  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33482

> <plate>
NCI_AODXI_1

> <well>
D17

> <supplier_cmpd_name>
Tepotinib

> <ctcr_id>
5094

> <supplier_cmpd_id>
Tepotinib

> <smiles>
CN1CCC(COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3)CC1

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"hepatocyte growth factor receptor inhibitor"}

> <synonyms>
{Tepotinib(EMD-1214063),Tepotinib(EMD1214063),CHEMBL3402762,Tepotinib,1100598-32-0,1100598320,EMD-1214063,EMD1214063,"EMD 1214063",UNII-1IJV77EI07,UNII1IJV77EI07,MSC2156119,"Tepotinib (EMD 1214063)",M
SC2156119J,1IJV77EI07,MSC-2156119J,MSC-2156119,C29H28N6O2,"Tepotinib (INN)",Tepmetko,Tepo,T6121,S7067}

> <pdid>
PD012734

> <targets>
{c-Met}

> <classes>
{}

> <pubchem_cids>
{25171648}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 22 25  0  0  0  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  5  1  0
 16 10  1  0
 16 17  1  0
  6 18  1  0
 18  2  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33483

> <plate>
NCI_AODXI_1

> <well>
E17

> <supplier_cmpd_name>
Exemestane

> <ctcr_id>
5148

> <supplier_cmpd_id>
Exemestane

> <smiles>
CC12CCC3C(CC(=C)C4=CC(=O)C=CC34C)C1CCC2=O

> <pd_targets>
{TGR,CYP19A1,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 19","ATP-binding cassette","Cytochrome P450 family 19A","ABCB subfamily","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt m
etabolism","Endogenous sterols","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

> <synonyms>
{CMC20A9M,ACMC-20a9mk,ACMC20a9mk,SCHEMBL2233503,BBL036270,STL445691,AKOS032947273,VS-13397,VS13397,4-AMINO-2-NITRO-3-TOLUENESULFONICACID,4AMINO2NITRO3TOLUENESULFONICACID,A801772,T1587,S1196,Exemestane
}

> <pdid>
PD000653

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4460995}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.6177   -1.4570    0.0000 C   0  0
   -5.8657   -2.7548    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6005   -2.9949    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    5.2089   -5.9859    0.0000 I   0  0
    2.6108   -5.9949    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 F   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -5.2032    5.9944    0.0000 N   0  0
   -6.5007    5.2401    0.0000 C   0  0
   -6.4957    3.7401    0.0000 C   0  0
   -7.8025    5.9854    0.0000 O   0  0
   -3.8983    3.7488    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16  6  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  2  0
 36 27  1  0
  5 37  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33484

> <plate>
NCI_AODXI_1

> <well>
G17

> <supplier_cmpd_name>
Trametinib

> <ctcr_id>
311

> <supplier_cmpd_id>
Trametinib

> <smiles>
CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(C)=O)c5)C

> <pd_targets>
{MAP2K1,MAP2K2,ABCB1,BRAF}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Primary active transporter","Protein Kinase","ATP-binding cassette","STE protein kinase group","ABCB subfamily","TKL protein kinase group","STE protein kinase STE7 family",
"TKL protein kinase RAF family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","ABCB subfam
ily","Receptor kinases","STE7 family","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by Receptor Tyrosine Kinases","Abacavir transport and metabolism","Signaling by NTRKs","Abacavir transmembrane transport","Signaling by NTRK1 (TRKA)","Sign
alling to ERKs","Prolonged ERK activation events","Frs2-mediated activation","ARMS-mediated activation"}

> <broad_targets>
{MAP2K1,MAP2K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Trametinib,871700-17-3,871700173,GSK1120212,Mekinist,GSK-1120212,"JTP 74057",JTP-74057,JTP74057,"GSK 1120212","Trametinib (GSK1120212)",GSK212,UNII-33E86K87QN,UNII33E86K87QN,TMT212,CHEBI:75998,TMT-21
2,33E86K87QN,"Trametinib (USAN:INN)",trametinibum,QOM,"Trametinib (USAN)",T2125,758246,S2673,trametinib,"GSK1120212 (Trametinib)"}

> <pdid>
PD003250

> <targets>
{MEK}

> <classes>
{MAPK,"Kinase inhibitor"}

> <pubchem_cids>
{11707110}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 65 68  0  0  1  0            999 V2000
    6.9056    4.5744    0.0000 C   0  0
    6.6527    6.0529    0.0000 O   0  0
    5.2453    6.5743    0.0000 C   0  0  2  0  0  0
    4.0927    5.6144    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0  1  0  0  0
    2.4301    7.6108    0.0000 C   0  0
    3.5827    8.5707    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0  1  0  0  0
    6.1429    9.0124    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0  1  0  0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0  2  0  0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0  2  0  0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0  1  0  0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0  1  0  0  0
    4.0182   -3.2790    0.0000 O   0  0
    3.1659   -2.0447    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0  2  0  0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0  2  0  0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0  2  0  0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0  2  0  0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0  1  0  0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0  1  0  0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0  1  0  0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1613   -1.3445    0.0000 O   0  0
   -3.7708   -0.7819    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  1
  5 10  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  1
 48 50  1  0
 50 43  1  0
 48 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 60 59  1  1
 60 55  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 13  1  0
 41 64  1  6
 64 65  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33485

> <plate>
NCI_AODXI_1

> <well>
I17

> <supplier_cmpd_name>
Sirolimus

> <ctcr_id>
4804

> <supplier_cmpd_id>
Sirolimus

> <smiles>
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC

> <pd_targets>
{FKBP1B,MAPT,FFP,FTL,TGR,RORC,FKBP1A,MTOR,NR1I2,FKBP5,EIF4E,ATP2A1,PDCD4,CYP2C9,CYP3A4,SLCO1B1,ABCB1,CYP2C19,FGF2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Secreted protein",Isomerase,Transferase,"Nuclear receptor",Kinase,"Primary active t
ransporter","Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase","P-type ATPase","Cytochrome P450 family 2","Cytochrome P450 family 3","SLC superfami
ly of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group I","Calcium ATPase","Cytochrome
 P450 family 2C","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein k
inase PIKK family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2C19","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Peptidyl-prolyl cis/trans isomerases","Kinases (EC 2.7.x.x)","P-type ATPases","Cytochrome P450","SLC superfamily of solute carriers","ATP-b
inding cassette transporter family","1F. Retinoic acid-related orphans",Atypical,"1I. Vitamin D receptor-like receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","CYP2 family: drug metabolising s
ubset","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCB subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,"Metabolism of proteins",Hemostasis,"Immune System",Metabolism,"Cardiac conduction","Tran
smission across Chemical Synapses","Membrane Trafficking","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Post-translational prote
in modification",Translation,"Platelet homeostasis","Cytokine Signaling in Immune system","Biological oxidations","Metabolism of lipids","Abacavir transport and metabolism","Ion homeostasis","Neurotra
nsmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Signaling by TGF-beta Receptor Complex in Cancer",SUMOylation,"Eukaryoti
c Translation Initiation","Platelet calcium homeostasis","Signaling by Interleukins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism 
of steroids","Abacavir transmembrane transport","Signaling by FGFR in disease","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation 
by RUNX3","Loss of Function of TGFBR1 in Cancer","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by MECP2","Cap-dependent Translation Initi
ation","Reduction of cytosolic Ca++ levels","Interleukin-12 family signaling","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Si
gnaling by FGFR3 in disease","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","TGFBR1 LBD Mutants in Cancer","Regulation of TP53 Activity","SUMOylation of in
tracellular receptors","MECP2 regulates neuronal receptors and channels","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Interleukin-12 signa
ling",Xenobiotics,"Biosynthesis of maresins","Recycling of bile acids and salts","Signaling by FGFR3 point mutants in cancer","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression a
nd Degradation","Translation initiation complex formation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","
FGFR3 mutant receptor activation","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FKBP1A,MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{(-)-Rapamycin,()Rapamycin,"( ) Rapamycin",53123-88-9,53123889,"53123 88 9","AY 22989",AY-22989,AY22989,"I 2190A",I-2190A,I2190A,"NSC 226080",RAPA,Rapammune,Rapamune,Rapamycin,"SIIA 9268A",Sirolimus,"
Wy 090217","Rapamycin (Sirolimus)",Antibiotic,226080,S1039,NSC226080,A-275,"NSC 226080
NSC 226080
NSC 226080",sirolimus,Rapamycin(Sirolimus)}

> <pdid>
PD003274

> <targets>
{mTOR}

> <classes>
{"mTOR inhibitor"}

> <pubchem_cids>
{5284616}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 17 18  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33486

> <plate>
NCI_AODXI_1

> <well>
K17

> <supplier_cmpd_name>
Azacitidine

> <ctcr_id>
2327

> <supplier_cmpd_id>
Azacitidine

> <smiles>
OCC1OC(C(O)C1O)N2C=NC(=N)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Azacytidine, 5-","Azacytidine, 5",5-AZCR,5AZCR,"5 AZC",5-AC,5AC,Azacitidine;5-AzaC;Ladakamycin,Azacitidine;5AzaC;Ladakamycin,NCI-C01569,NCIC01569,"CCRIS93; NSC 281272; Kymarabine","s-Triazin-2(1H)-o
ne, 4-amino-1-.beta.-D-ribofuranosyl-","sTriazin2(1H)one, 4amino1.beta.Dribofuranosyl","1,3,5-Triazin-2(1H)-one, 4-amino-1-.beta.-D-ribofuranosyl-","1,3,5Triazin2(1H)one, 4amino1.beta.Dribofuranosyl",
"Antibiotic U",102816,NSC102816,"NSC 102816",Azacitidine}

> <pdid>

> <targets>
{}

> <classes>
{"inhibitor of DNA methylation","cytidine antimetabolite"}

> <pubchem_cids>
{1805}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33487

> <plate>
NCI_AODXI_1

> <well>
M17

> <supplier_cmpd_name>
Mercaptopurine

> <ctcr_id>
10931

> <supplier_cmpd_id>
Mercaptopurine

> <smiles>
S=c1nc[nH]c2c1[nH]cn2

> <pd_targets>
{PUNA,ALD,HBB,TGR,KDM4E,TDP1,ALDH1A1,HPGD,TP53,AMPC,FFP,PTGS1,HPRT1,PPAT,IMPDH1,IMPDH2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Epigenetic regulator","Transcription factor",Transferase,Eraser,Hydrolase,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","1.14.11.- Histone demethylases","Prostaglandin synthases",Cyclooxygenase,"PB: Threonine (T) Peptidases","C44:
 Phosphoribosyl pyrophosphate amidotransferase"}

> <pathway_reactome>
{"Immune System","DNA Repair",Metabolism,"Cell Cycle","Innate Immune System","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Metabolism of nuc
leotides","Neutrophil degranulation","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoi
nts","Fatty acid metabolism","Nucleotide salvage","Nucleobase biosynthesis","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Arachidonic acid metaboli
sm","Purine salvage","Purine ribonucleoside monophosphate biosynthesis","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Synthesis of Prostaglandins (PG) and Thromboxanes (
TX)","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{HPRT1,IMPDH1,IMPDH2,PPAT}

> <broad_moa>
{immunosuppressant,"protein synthesis inhibitor","purine antagonist"}

> <synonyms>
{6-Mercaptopurine,6Mercaptopurine,mercaptopurine,50-44-2,50442,Purinethol,Mercapurin,6-Thiopurine,6Thiopurine,Leukerin,Leupurin,Mercaleukin,7H-purine-6-thiol,7Hpurine6thiol,6-Thioxopurine,6Thioxopurin
e,Puri-Nethol,PuriNethol,Ismipur,Mern,6-Thiohypoxanthine,6Thiohypoxanthine,6-Mercaptopurin,6Mercaptopurin,6-Purinethiol,6Purinethiol,Purimethol,Purinethiol,6-MP,6MP,T0010,T2201,Mercaptopurine,"6-Merca
ptopurine monohydrate"}

> <pdid>
PD001869

> <targets>
{IMPDH,HPRT,Autophagy,Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Metabolism,Others,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{667490}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 19 20  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1950   -3.0115    0.0000 C   0  0
    6.4915   -3.7659    0.0000 C   0  0
    7.7931   -3.0204    0.0000 O   0  0
    6.4864   -5.2659    0.0000 N   0  0
    5.1848   -6.0115    0.0000 C   0  0
    5.1797   -7.5115    0.0000 O   0  0
    3.8883   -5.2570    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 12  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33488

> <plate>
NCI_AODXI_1

> <well>
O17

> <supplier_cmpd_name>
Dexrazoxane

> <ctcr_id>
3286

> <supplier_cmpd_id>
Dexrazoxane

> <smiles>
C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <pd_targets>
{TOP2A,REP,LMNA}

> <pathway_gtopdb>
{Enzyme,Isomerase,"Other nuclear protein",Transferase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases","Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1","Transcription of E2F targets under negative control by DREAM complex",Disease,"Infectious disease","SARS-CoV Infections"
,"M Phase","SARS-CoV-2 Infection","Mitotic Metaphase and Anaphase","SARS-CoV-2 Genome Replication and Transcription","Mitotic Anaphase","Replication of the SARS-CoV-2 genome","Nuclear Envelope (NE) Re
assembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"chelating agent","topoisomerase inhibitor"}

> <synonyms>
{Dexrazoxane,24584-09-6,24584096,Zinecard,"(S)-4,4'-(Propane-1,2-diyl)bis(piperazine-2,6-dione)","(S)4,4'(Propane1,2diyl)bis(piperazine2,6dione)",Cardioxane,ICRF-187,ICRF187,Dextrorazoxane,Dexrazoxanu
m,Dexrazoxano,"Dexrazoxanum (INN-Latin)","Dexrazoxanum (INNLatin)","Dexrazoxano (INN-Spanish)","Dexrazoxano (INNSpanish)","ADR 529","ICRF 187",ADR-529,ADR529,(+)-(S)-4,(+)(S)4,4,169780,"NSC 169780"}

> <pdid>
PD000493

> <targets>
{Others}

> <classes>
{Topoisomerase II Inhibitors,Others}

> <pubchem_cids>
{71384}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 41 44  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
    0.0098   -5.9988    0.0000 C   0  0
    0.0129   -7.4996    0.0000 C   0  0
    1.3137   -8.2482    0.0000 C   0  0
    1.3168   -9.7490    0.0000 C   0  0
    2.6176  -10.4975    0.0000 C   0  0
    2.6207  -11.9984    0.0000 C   0  0
    3.9215  -12.7469    0.0000 S   0  0
    5.2192  -11.9946    0.0000 O   0  0
    3.9246  -14.2477    0.0000 C   0  0
    5.2254  -14.9963    0.0000 C   0  0
    5.2285  -16.4971    0.0000 C   0  0
    6.5293  -17.2457    0.0000 C   0  0
    6.5270  -15.7457    0.0000 F   0  0
    7.8271  -16.4934    0.0000 F   0  0
    6.5324  -18.7465    0.0000 C   0  0
    7.8325  -19.4946    0.0000 F   0  0
    6.5348  -20.2465    0.0000 F   0  0
    5.2347  -19.4988    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36  5  1  0
 36 30  1  0
  6 37  1  0
 37  2  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 40  2  1  0
 40 41  1  1
M  END
> <name>
NCI_AOD_11

> <id>
33489

> <plate>
NCI_AODXI_1

> <well>
A18

> <supplier_cmpd_name>
Fulvestrant

> <ctcr_id>
4559

> <supplier_cmpd_id>
Fulvestrant

> <smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <pd_targets>
{GPER1,ESR1,ESR2,NR1H4,EPHX2,BLA,PGR,NR1I2,ESRRA}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Protease,Hydrolase,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfa
mily 3","Nuclear hormone receptor subfamily 1","Serine protease","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group
 H","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 3 group B","Steroid-like ligand receptor
","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 1 group H member 4","Serine protease S33 family","
Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"G protein-coupled estrogen receptor","Steroid hormone receptors","1H. Liver X receptor-like receptors","1I. Vit
amin D receptor-like receptors","3B. Estrogen-related receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,"Metabolism of proteins","Signaling by GPCR","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metab
olism of lipids","Post-translational protein modification","GPCR ligand binding","Generic Transcription Pathway","PIP3 activates AKT signaling","Metabolism of steroids","Biosynthesis of specialized pr
oresolving mediators (SPMs)",SUMOylation,"Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism"
,"Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Peptide ligand-binding receptors","RUNX1 regulates estrogen receptor mediated tra
nscription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Synthesis of bile acids and bile salts","Biosynthesis of maresins","SUMOylation of intracellular receptors","Regulation of RUNX2 expressio
n and activity","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{ESR1,ESR2,GPER1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{RESTW142,Fulvestrant,129453-61-8,129453618,Faslodex,"Ici 182780",ICI-182780,ICI182780,"ICI 182,780","ZM 182780",ZM-182780,ZM182780,ZD-9238,ZD9238,"ZD 182780","Fulvestrant (Faslodex)","ZD 9238",CHEMBL
1358,C32H47F5O3S,CHEBI:31638,DSSTox_CID_2369,DSSToxCID2369,DSSTox-CID-2369,"DSSTox CID 2369",DSSTox_RID_76561,DSSToxRID76561,DSSTox-RID-76561,"DSSTox RID 76561",DSSTox_GSID_22369,DSSToxGSID22369,DSSTo
x-GSID-22369,"DSSTox GSID 22369",F,T2146,719276,S1191,nan,Prestw-1424,"NSC 719276",fulvestrant}

> <pdid>
PD002815

> <targets>
{"","Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones","Estrogen Receptor Antagonists"}

> <pubchem_cids>
{104741}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33490

> <plate>
NCI_AODXI_1

> <well>
C18

> <supplier_cmpd_name>
Lenalidomide

> <ctcr_id>
572

> <supplier_cmpd_id>
Lenalidomide

> <smiles>
Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O

> <pd_targets>
{IL6,TNF,CRBN,MDC1,IL1B,IKZF3,IKZF1,CUL4A,DDB1,RBX1,TNFSF11,CDH5,PTGS2}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Disease,"Immune System","DNA Repair","Signal Transduction",Metabolism,"Infectious disease","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinas
es","Metabolism of lipids","Leishmania infection","Signaling by Interleukins","SARS-CoV Infections","Homology Directed Repair","TNFR2 non-canonical NF-kB pathway","Signaling by VEGF","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Interleukin-10 signaling","Potential therapeutics for SARS","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Cell recruitment (pro-inflammatory response)","TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway","VEGFA-VEGFR2 Pathway","Biosynthesis of DPA-deri
ved SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Processing of DNA double-strand break ends","Purinergic signaling in leishmaniasis infection","VEGFR2 mediated vascular 
permeability","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{TNF}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{Lenalidomide,191732-72-6,191732726,Revlimid,Revimid,"3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione","3(4Amino1oxoisoindolin2yl)piperidine2,6dione",CC-5013,CC5013,"Lenalidomide (CC-5013)","Lena
lidomide (CC5013)","CDC 501",IMiD3,"CC 5013",CDC-501,CDC501,"3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione","3(4Amino1oxo1,3dihydro2Hisoindol2yl)piperidine2,6dione",2,6-Pipe,6Pipe
,T1642,747972,"NSC 747972",LENALIDOMIDE}

> <pdid>
PD004118

> <targets>
{"TNF-alpha Inhibitors"}

> <classes>
{"immunomodulatory agent"}

> <pubchem_cids>
{216326}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 90 96  0  0  1  0            999 V2000
  -26.4468    4.6916    0.0000 C   0  0
  -26.2211    3.7174    0.0000 C   0  0
  -27.3177    2.6939    0.0000 C   0  0
  -24.7845    3.2803    0.0000 C   0  0  1  0  0  0
  -23.8315    2.4532    0.0000 N   0  0
  -22.4122    2.9958    0.0000 C   0  0
  -21.2656    2.0287    0.0000 O   0  0
  -22.1314    4.4114    0.0000 C   0  0  1  0  0  0
  -21.0679    5.4620    0.0000 N   0  0
  -19.6205    5.0651    0.0000 C   0  0
  -19.2412    3.6138    0.0000 O   0  0
  -18.5524    6.1194    0.0000 C   0  0
  -18.9342    7.5701    0.0000 C   0  0
  -17.8688    8.6261    0.0000 C   0  0
  -16.4217    8.2314    0.0000 C   0  0
  -15.3563    9.2874    0.0000 C   0  0
  -16.0399    6.7808    0.0000 C   0  0
  -14.5927    6.3862    0.0000 O   0  0
  -14.2109    4.9356    0.0000 C   0  0
  -12.7638    4.5409    0.0000 C   0  0
  -11.6984    5.5969    0.0000 C   0  0
  -12.3820    3.0903    0.0000 C   0  0
  -10.9348    2.6957    0.0000 O   0  0
  -13.4473    2.0344    0.0000 C   0  0
  -14.8945    2.4290    0.0000 C   0  0
  -16.2562    1.7980    0.0000 C   0  0
  -17.4826    2.6617    0.0000 O   0  0
  -16.3915    0.3033    0.0000 N   0  0
  -17.7532   -0.3278    0.0000 C   0  0  1  0  0  0
  -17.4577    1.1540    0.0000 C   0  0  1  0  0  0
  -18.6062    2.1189    0.0000 C   0  0
  -16.0200    1.7118    0.0000 O   0  0
  -14.9186    0.7190    0.0000 C   0  0
  -13.4980    1.2005    0.0000 O   0  0
  -15.2103   -0.8522    0.0000 C   0  0  2  0  0  0
  -16.4229   -1.7281    0.0000 C   0  0
  -17.7927   -1.1167    0.0000 C   0  0
  -16.2680   -3.2200    0.0000 C   0  0
  -13.9931   -1.0903    0.0000 N   0  0
  -12.5305   -0.7573    0.0000 C   0  0
  -13.3196   -2.4282    0.0000 C   0  0
  -11.8419   -2.6856    0.0000 O   0  0
  -14.4093   -3.4631    0.0000 C   0  0
  -15.6404   -3.2345    0.0000 N   0  0
  -15.8905   -2.2663    0.0000 C   0  0
  -15.9256   -4.7705    0.0000 C   0  0
  -14.7328   -5.6800    0.0000 O   0  0
  -17.4451   -5.5073    0.0000 C   0  0  2  0  0  0
  -18.0815   -6.8446    0.0000 C   0  0
  -19.5705   -6.5682    0.0000 C   0  0
  -19.8239   -4.9929    0.0000 C   0  0
  -18.4456   -4.3633    0.0000 N   0  0
  -18.1687   -2.7409    0.0000 C   0  0
  -17.3485   -2.1688    0.0000 O   0  0
  -19.7281   -2.4514    0.0000 C   0  0  2  0  0  0
  -20.1632   -1.2669    0.0000 N   0  0
  -19.1520   -0.1325    0.0000 C   0  0
  -19.6693    1.2755    0.0000 O   0  0
  -20.7642   -3.5382    0.0000 C   0  0
  -20.3443   -4.9782    0.0000 C   0  0
  -21.7357   -3.3010    0.0000 C   0  0
  -15.2763    3.8796    0.0000 C   0  0
  -16.7234    4.2743    0.0000 N   0  0
  -17.1052    5.7249    0.0000 C   0  0
  -13.0655    0.5838    0.0000 N   0  0
  -20.6081    4.1232    0.0000 C   0  0  1  0  0  0
  -20.1285    2.7019    0.0000 C   0  0
  -19.5762    5.2694    0.0000 O   0  0
  -20.1135    6.6514    0.0000 C   0  0
  -19.1591    7.8086    0.0000 O   0  0
  -21.6859    6.9364    0.0000 C   0  0  2  0  0  0
  -22.9352    6.1136    0.0000 C   0  0
  -22.8498    4.6160    0.0000 C   0  0
  -24.2750    6.7880    0.0000 C   0  0
  -21.4764    8.1588    0.0000 N   0  0
  -20.0374    8.5820    0.0000 C   0  0
  -22.4882    9.2633    0.0000 C   0  0
  -22.2044   10.7362    0.0000 O   0  0
  -23.8425    8.6119    0.0000 C   0  0
  -24.0658    7.3798    0.0000 N   0  0
  -23.2494    6.8023    0.0000 C   0  0
  -25.6030    7.6584    0.0000 C   0  0
  -26.0299    9.0964    0.0000 O   0  0
  -26.8311    6.4993    0.0000 C   0  0  2  0  0  0
  -28.3072    6.3790    0.0000 C   0  0
  -28.5773    4.8888    0.0000 C   0  0
  -27.1945    4.0928    0.0000 C   0  0
  -26.1167    5.1579    0.0000 N   0  0
  -24.5017    4.8410    0.0000 C   0  0
  -23.6757    5.4047    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 48  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 29  1  0
 57 58  2  0
 55 59  1  1
 59 60  1  0
 59 61  1  0
 25 62  1  0
 62 19  1  0
 62 63  2  3
 63 64  1  0
 64 12  1  0
 64 17  2  0
 24 65  1  0
  8 66  1  0
 66 67  1  6
 66 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  6
 72 73  1  0
 72 74  1  0
 71 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 80 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  1
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 84  1  0
 88 89  1  0
 89  4  1  0
 89 90  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33491

> <plate>
NCI_AODXI_1

> <well>
E18

> <supplier_cmpd_name>
Dactinomycin

> <ctcr_id>
2667

> <supplier_cmpd_id>
Dactinomycin

> <smiles>
CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](NC5=O)C(C)C)C4=Nc23)N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(
C)C(=O)[C@@H]7CCCN7C1=O

> <pd_targets>
{RPOC,HTT,RORC,BLM,NGLY1,KMT2A,RAD51,ALDH1A1,ALOX15,RECQL,CASP7,ALD,GRB2,HIF1A,CASP1,MAPT,CYP3A4,OST1,HSD17B10,DDR2,TOP2A,TOP2B}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Hydrolase,Reader,Protease,Oxidoreductase,"Cytochrome P450",Kinase,Isomerase,"N
uclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Cysteine pr
otease CD clan","Cytochrome P450 family 3A","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cysteine protease C14 family","Cytochrome 
P450 3A4","Tyrosine protein kinase DDR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","Cytochrome P450","Catalytic receptors","1F. Retinoic acid-related orpha
ns","2.1.1.43 Histone methyltransferases (HMTs)",Lipoxygenases,"CD: Cysteine (C) Peptidases","CYP3 family","Receptor kinases","C14: Caspase","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","T
ype XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Metabolism of proteins",Metabolism,"Programmed Cell Death",Disease,"Cellular responses to external stimuli","Neuronal System","Extracellular matrix org
anization","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Post-translational protein modification","Biological oxidations","Metabolism of lipids",Apoptosis,"Diseases of signal tra
nsduction by growth factor receptors and second messengers","Cellular responses to stress","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Non-integrin membrane-EC
M interactions","Generic Transcription Pathway","Homology Directed Repair","Asparagine N-linked glycosylation","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving medi
ators (SPMs)","Intrinsic Pathway for Apoptosis","Signaling by FGFR in disease","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino ac
id catabolism","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","N-glycan trimming in the ER an
d Calnexin/Calreticulin cycle","Transcriptional regulation by RUNX1","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Apoptotic factor-mediated response","Signaling by FGFR1 in disease","Oxygen
-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Regu
lation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function","Biosynthesis of DPAn-3 SPMs","Cytochrome c-mediated apoptotic response","FGFR1 mutant receptor activation","TP53 Regulates Transcription of Cell Death Genes","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of caspases through apoptosome-me
diated cleavage","Signaling by cytosolic FGFR1 fusion mutants","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like
 SPMs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{POLR2A}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{15160-EP2311842A2,15160EP2311842A2,15160-EP2316832A1,15160EP2316832A1,15160-EP2316833A1,15160EP2316833A1,DACTINOMYCIN,"actinomycin D","Actinomycin C1",Cosmegen,"Actinomycin IV",50-76-0,50760,Meractin
omycin,ActD,"ACT D","Dactinomycine (INN-French)","Dactinomycine (INNFrench)","Dactinomycinum (INN-Latin)","Dactinomycinum (INNLatin)",UNII-1CC1JFE158,UNII1CC1JFE158,Dacti,T3356,SAM001246846,"Actinomyc
in D",CPD000469227}

> <pdid>
PD003038

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{457193}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 N   0  0
  -12.9910    3.0224    0.0000 C   0  0
  -14.4118    3.0680    0.0000 C   0  0
  -13.6617    1.7690    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 N   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
 24 11  1  0
  9 25  2  0
 25  5  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33492

> <plate>
NCI_AODXI_1

> <well>
G18

> <supplier_cmpd_name>
Lenvatinib

> <ctcr_id>
5913

> <supplier_cmpd_id>
Lenvatinib

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O

> <pd_targets>
{KDR,FLT1,FLT4,NCOA4,RET,CA5A,KIF5B,CCDC6,FGFR1,FGFR2,FGFR3,FGFR4,PDGFRA,KIT}

> <pathway_gtopdb>
{Enzyme,Kinase,Lyase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase FGFR family","Tyrosine protein kina
se PDGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Carbonic anhydrases","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) rece
ptor family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Developmental Biology",Disease,"Signaling by Receptor Tyrosine Kinases","Reversible hydration of carbon dioxide","Nervous system development","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Signaling by VEGF","Axon guidance","Signaling by FGFR in disease","Signaling by FGFR","Signaling by PDGFR in disease","Signaling by KIT in 
disease","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","RET signaling","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Signaling by FGFR4"
,"Drug resistance of PDGFR mutants","Drug resistance of KIT mutants","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant receptor activation","FGF
R2 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activated FGFR4","Imatinib-resistant PDGFR mutants","Dasatinib-resistant KIT mutants","Signaling by
 activated point mutants of FGFR1","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FLT4,KDR}

> <broad_moa>
{"FGFR inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Lenvatinib,417716-92-8,417716928,E7080,"Lenvatinib (E7080)",Lenvima,"E7080 (Lenvatinib)","E 7080",E-7080,ER-203492-00,ER20349200,UNII-EE083865G2,UNIIEE083865G2,"Lenvatinib free base",CHEMBL1289601,CH
EBI:85994,"417716-92-8 (free base)","417716928 (free base)",EE083865G2,"Lenvatinib (USAN:INN)",Kisplyx,LEV,Len,T0520,755980,S1164,lenvatinib}

> <pdid>
PD003669

> <targets>
{VEGFR-PDGFR,VEGFR,c-Kit,FGFR,PDGFR,RET}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9823820}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 61 68  0  0  0  0            999 V2000
   -7.7568   -4.4434    0.0000 C   0  0
   -7.8049   -5.9426    0.0000 C   0  0
   -9.0926   -6.7120    0.0000 C   0  0
   -6.4995   -5.2037    0.0000 C   0  0
   -5.2069   -5.9647    0.0000 C   0  0
   -5.2196   -7.4647    0.0000 C   0  0
   -6.5250   -8.2036    0.0000 C   0  0
   -7.8177   -7.4425    0.0000 C   0  0
   -6.5378   -9.7042    0.0000 C   0  0
   -5.2464  -10.4674    0.0000 C   0  0
   -5.2616  -11.9674    0.0000 C   0  0
   -6.5681  -12.7042    0.0000 C   0  0
   -6.5833  -14.2041    0.0000 Cl  0  0
   -7.8595  -11.9411    0.0000 C   0  0
   -7.8444  -10.4412    0.0000 C   0  0
   -3.9247   -8.2235    0.0000 C   0  0
   -2.6197   -7.4823    0.0000 N   0  0
   -1.3244   -8.2389    0.0000 C   0  0
   -0.0216   -7.4954    0.0000 C   0  0
   -0.0140   -5.9954    0.0000 N   0  0
   -1.3093   -5.2389    0.0000 C   0  0
   -2.6121   -5.9823    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1954   -3.0153    0.0000 C   0  0
    5.2033   -1.5153    0.0000 O   0  0
    6.4915   -3.7721    0.0000 N   0  0
    7.7954   -3.0289    0.0000 S   0  0
    6.5004   -2.2719    0.0000 O   0  0
    7.8032   -1.5289    0.0000 O   0  0
    9.0914   -3.7857    0.0000 C   0  0
    9.0841   -5.2857    0.0000 C   0  0
   10.3794   -6.0420    0.0000 C   0  0
   11.6821   -5.2984    0.0000 C   0  0
   12.9766   -6.0579    0.0000 N   0  0
   12.9671   -7.5587    0.0000 C   0  0
   14.2616   -8.3181    0.0000 C   0  0
   14.2543   -9.8181    0.0000 C   0  0
   15.5496  -10.5745    0.0000 C   0  0
   16.8523   -9.8309    0.0000 O   0  0
   16.8597   -8.3310    0.0000 C   0  0
   15.5644   -7.5746    0.0000 C   0  0
   11.6895   -3.7984    0.0000 C   0  0
   10.3941   -3.0421    0.0000 C   0  0
   12.9914   -3.0517    0.0000 N   0  3
   12.9966   -1.5517    0.0000 O   0  0
   14.2880   -3.8058    0.0000 O   0  5
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 36 45  1  0
 45 46  2  0
 46 33  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 26 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 55  1  0
 59 60  2  0
 60 52  1  0
 50 61  2  0
 61 23  1  0
M  CHG  2  47   1  49  -1
M  END
> <name>
NCI_AOD_11

> <id>
33493

> <plate>
NCI_AODXI_1

> <well>
I18

> <supplier_cmpd_name>
Venetoclax

> <ctcr_id>
2664

> <supplier_cmpd_id>
Venetoclax

> <smiles>
CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+](=O)[O-])c(Oc7cnc8[nH]ccc8c7)c4

> <pd_targets>
{BCL2,BCL2L1,BCL2L2,MCL1}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Nucleotide-binding domain","le
ucine rich repeat containing receptor (NLR) signaling pathways","FLT3 signaling in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interle
ukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{HY-15531,HY15531,QC-11704,QC11704,Venetoclax,ABT-199,ABT199,1257044-40-8,1257044408,Venclexta,GDC-0199,GDC0199,"ABT 199",UNII-N54AIC43PW,UNIIN54AIC43PW,"GDC 0199",RG7601,"Venetoclax; Abt-199","Veneto
clax; Abt199","Venetoclax (ABT199)",RG-7601,N54AIC43PW,"ABT-199 (GDC-0199)","ABT199 (GDC0199)","Venetoclax (ABT-199)",venclyxto,BDBM189459,T2119,766270,16233,S8048}

> <pdid>
PD003393

> <targets>
{Bcl-2,Autophagy,Bcl-2 Family}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{49846579}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 36  0  0  0  0            999 V2000
    2.0362    9.1792    0.0000 C   0  0
    2.1364    7.6825    0.0000 N   0  0
    0.8902    6.8462    0.0000 C   0  0
   -0.4563    7.5073    0.0000 O   0  0
    0.9904    5.3487    0.0000 C   0  0
    2.3380    4.6899    0.0000 C   0  0
    2.4412    3.1934    0.0000 C   0  0
    1.2001    2.3589    0.0000 C   0  0
   -0.1507    3.0146    0.0000 C   0  0
   -0.2539    4.5110    0.0000 C   0  0
   -1.6015    5.1698    0.0000 F   0  0
    1.2045    0.8582    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.4225    0.4760    0.0000 S   0  0
    0.4517   -1.4303    0.0000 N   0  0
    1.9573   -1.4303    0.0000 C   0  0
    2.8382   -2.6444    0.0000 O   0  0
    2.4240    0.0000    0.0000 C   0  0
    3.1015    1.3400    0.0000 C   0  0
    4.4565    0.6474    0.0000 C   0  0
    3.7640   -0.6775    0.0000 C   0  0
   -0.4355   -2.6408    0.0000 C   0  0
    0.0590   -4.0515    0.0000 C   0  0
   -0.9195   -5.1884    0.0000 N   0  0
   -2.3934   -4.9094    0.0000 C   0  0
   -3.3724   -6.0469    0.0000 C   0  0
   -4.3509   -7.1837    0.0000 N   0  0
   -2.8887   -3.4935    0.0000 C   0  0
   -1.9101   -2.3566    0.0000 C   0  0
   -4.3633   -3.2144    0.0000 C   0  0
   -5.3425   -4.3506    0.0000 F   0  0
   -4.8581   -1.7983    0.0000 F   0  0
   -5.8370   -2.9347    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 25 28  1  0
 28 29  2  0
 29 22  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33494

> <plate>
NCI_AODXI_1

> <well>
K18

> <supplier_cmpd_name>
Apalutamide

> <ctcr_id>
5730

> <supplier_cmpd_id>
Apalutamide

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4cnc(C#N)c(c4)C(F)(F)F

> <pd_targets>
{AR,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Nuclear receptor","Ligand-gated ion channel","Nuclear hormone receptor subfamily 3","GABA-A receptor","Nuclear hormone receptor subfamily 3 group C","Nuclear hor
mone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{ARN-509,ARN509,"ARN 509",apalutamide,956104-40-8,956104408,"956104 40 8",Erleada,JNJ-56021927,JNJ56021927,"JNJ 56021927","Apalutamide (ARN-509)","Apalutamide (ARN509)","Apalutamide (ARN 509)",UNII-4T
36H88UA7,UNII4T36H88UA7,"UNII 4T36H88UA7",4T36H88UA7,"956104-40-8 (free base)","956104408 (free base)","956104 40 8 (free base)","Apalutamide (INN)",AR509,ApalutamideARN509,"Erleada (TN)",Tube705,"Apa
lutamide (JAN/IN",T2339,S2840,Apalutamide}

> <pdid>
PD010552

> <targets>
{Androgen Receptor,Adrenergic Receptor}

> <classes>
{Endocrinology & Hormones,Others}

> <pubchem_cids>
{24872560}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 28 32  0  0  1  0            999 V2000
    1.6199   -3.9799    0.0000 C   0  0
    2.7390   -2.9810    0.0000 N   0  0
    4.2067   -3.2906    0.0000 N   0  0
    4.9546   -1.9903    0.0000 C   0  0
    3.9492   -0.8772    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 F   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20  7  1  0
 20 21  1  0
 21 10  1  0
 21 15  2  0
  8 22  1  6
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33495

> <plate>
NCI_AODXI_1

> <well>
M18

> <supplier_cmpd_name>
Talazoparib

> <ctcr_id>
7340

> <supplier_cmpd_id>
Talazoparib

> <smiles>
Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5

> <pd_targets>
{PARP1,PARP2,PARP3}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"DNA Repair","Infectious disease","Base Excision Repair","Influenza Infection","Resolution of Abasic Sites (AP sites)","Influenza Viral RNA Transcription and Replication","Resolution of AP si
tes via the multiple-nucleotide patch replacement pathway","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{T67,"T 67",Talazoparib,1207456-01-6,1207456016,"1207456 01 6",BMN-673,BMN673,"BMN 673",Talzenna,"Talazoparib (BMN 673)",UNII-9QHX048FRV,UNII9QHX048FRV,"UNII 9QHX048FRV",LT-673,LT673,"LT 673",9QHX048F
RV,CHEMBL3137320,"1207456-01-6 (free base)","1207456016 (free base)",1207,S7048}

> <pdid>
PD010641

> <targets>
{PARP}

> <classes>
{}

> <pubchem_cids>
{135565082}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 40 44  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -5.2093    6.0019    0.0000 O   0  0
   -3.9058    5.2596    0.0000 C   0  0
  -10.4037    5.9854    0.0000 N   0  0
  -10.4063    7.4862    0.0000 C   0  0
   -9.1071    8.2359    0.0000 N   0  0
   -9.1066    9.7359    0.0000 C   0  0
   -7.8051   10.4833    0.0000 N   0  0
   -6.5067    9.7307    0.0000 C   0  0
   -5.2047   10.4757    0.0000 C   0  0
   -3.9085    9.7209    0.0000 C   0  0
   -3.9141    8.2209    0.0000 O   0  0
   -5.2160    7.4758    0.0000 C   0  0
   -6.5122    8.2306    0.0000 C   0  0
  -10.4055   10.4863    0.0000 C   0  0
  -10.4081   11.9871    0.0000 C   0  0
  -11.7080   12.7356    0.0000 C   0  0
  -11.7047    9.7366    0.0000 N   0  0
  -11.7051    8.2366    0.0000 C   0  0
  -13.0067    7.4893    0.0000 C   0  0
  -13.0098    5.9893    0.0000 N   0  0
  -14.3044    8.2416    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 25 33  2  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 23  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33496

> <plate>
NCI_AODXI_1

> <well>
O18

> <supplier_cmpd_name>
Gilteritinib

> <ctcr_id>
12388

> <supplier_cmpd_id>
Gilteritinib

> <smiles>
CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3OC)Nc5nc(NC4CCOCC4)c(CC)nc5C(N)=O

> <pd_targets>
{MERTK,LTK,ALK,AXL,RET,NTRK1,FLT3,ROS1,REP,ETV6,EML4,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR4,HTR6,HTR7}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase Alk family","TKL protein kinase STKR fami
ly","Tyrosine protein kinase Ret family","Tyrosine protein kinase Trk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Sev family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets","Catalytic receptors","Anti-infective targets","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) proteins","Receptor tyrosine kinas
es (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET","Type VII RTKs: Neurotrophin receptor/Tr
k family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Developmental Biology",Disease,"Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Nervous system development","Infectious dis
ease","Signaling by VEGF","Axon guidance","Signaling by NTRKs","Signaling by Insulin receptor","SARS-CoV Infections","VEGFA-VEGFR2 Pathway","RET signaling","Signaling by NTRK1 (TRKA)","Insulin recepto
r signalling cascade","SARS-CoV-2 Infection","Signalling to ERKs","IRS-mediated signalling","SARS-CoV-2 Genome Replication and Transcription","Prolonged ERK activation events","PI3K Cascade","Replicat
ion of the SARS-CoV-2 genome","ARMS-mediated activation"}

> <broad_targets>
{FLT3}

> <broad_moa>
{"FLT3 inhibitor"}

> <synonyms>
{Gilteritinib,1254053-43-4,1254053434,ASP2215,ASP-2215,Xospata,UNII-66D92MGC8M,UNII66D92MGC8M,"ASP 2215",66D92MGC8M,"Gilteritinib HCl","1254053-43-4 (free base)","1254053434 (free base)","Gilteritinib
 (USAN:INN)","Gilteritinib (ASP2215)",gilteritinibum,C6F,Gilteritinib(ASP2215),"Gilteritinib (",T4409}

> <pdid>
PD050507

> <targets>
{FLT3,"TAM Receptor",AXL}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{49803313}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 39 43  0  0  0  0            999 V2000
  -14.8054    1.5994    0.0000 C   0  0
  -14.3471    0.1711    0.0000 N   0  0
  -15.3549   -0.9399    0.0000 C   0  0
  -14.8966   -2.3682    0.0000 C   0  0
  -13.4306   -2.6856    0.0000 N   0  0
  -12.9691   -4.1137    0.0000 C   0  0
  -11.5018   -4.4291    0.0000 C   0  0
  -10.4979   -3.3146    0.0000 C   0  0
   -9.0307   -3.6268    0.0000 C   0  0
   -8.5674   -5.0535    0.0000 C   0  0
   -7.1001   -5.3688    0.0000 N   0  0
   -6.6386   -6.7970    0.0000 C   0  0
   -7.6445   -7.9097    0.0000 O   0  0
   -5.1713   -7.1123    0.0000 C   0  0
   -4.7081   -8.5390    0.0000 C   0  0
   -3.2409   -8.8512    0.0000 C   0  0
   -2.2370   -7.7366    0.0000 C   0  0
   -0.7698   -8.0488    0.0000 C   0  0
   -2.7002   -6.3100    0.0000 C   0  0
   -4.1674   -5.9978    0.0000 C   0  0
   -1.6958   -5.1948    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -9.5715   -6.1680    0.0000 C   0  0
  -11.0386   -5.8558    0.0000 C   0  0
  -12.0431   -6.9709    0.0000 C   0  0
  -11.5808   -8.3979    0.0000 F   0  0
  -13.5102   -6.6582    0.0000 F   0  0
  -13.0476   -8.0849    0.0000 F   0  0
  -12.4228   -1.5745    0.0000 C   0  0
  -12.8811   -0.1462    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 23  1  0
 31 26  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  1  0
 39  2  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33497

> <plate>
NCI_AODXI_1

> <well>
A19

> <supplier_cmpd_name>
Ponatinib

> <ctcr_id>
2107

> <supplier_cmpd_id>
Ponatinib

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1

> <pd_targets>
{FGFR3,FGFR4,FGFR2,PDGFRA,ABL1,KIT,SRC,BCR,FGFR1,RIPK2,KDR,RET,FLT1,ABL2,LYN,PDGFRB,CDK8,CDK19,RIPK1,GSK3B,RIPK3,CCDC6,FLT3,TEK,LCK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein
 kinase PDGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","TKL protein kinase RIPK family","Tyrosine protein kinase VEGFR fam
ily","Tyrosine protein kinase Ret family","CMGC protein kinase CDK family","CMGC protein kinase GSK family","Tyrosine protein kinase Tie family","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Cyclin-de
pendent kinase (CDK) family","Glycogen synthase kinase (GSK) family","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Receptor interacting protein kinase (RIPK)
 family","CDK8 subfamily","GSK subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Src family","Type IV RTKs: 
VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Developmental Biology",Metabolism,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kin
ases","Infectious disease","Innate Immune System","Nervous system development","Intracellular signaling by second messengers","Metabolism of lipids","MAPK family signaling cascades","Signaling by FGFR
 in disease","Signaling by FGFR","Signaling by PDGFR in disease","Leishmania infection","Signaling by KIT in disease","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by VEGF","Axon guida
nce","PIP3 activates AKT signaling","Signaling by NOTCH1 in Cancer","Regulation of lipid metabolism by PPARalpha","SARS-CoV Infections","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","HIV Inf
ection","Signaling by FGFR3 in disease","Signaling by FGFR4","Signaling by FGFR2 in disease","Drug resistance of PDGFR mutants","Parasite infection","Drug resistance of KIT mutants","Signaling by NTRK
1 (TRKA)","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","VEGFA-VEGFR2 Pathway","RET signaling","VEGF ligand-receptor interactions","Leishmania parasite growth and survival","Ne
gative regulation of the PI3K/AKT network","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","PPARA activates gene expression","Toll Like Receptor 4 (TLR4) Cascade","SARS-CoV-1 Infection","Insuli
n receptor signalling cascade","RAF/MAP kinase cascade","Host Interactions of HIV factors","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activated FGFR4","FGFR2 mutant receptor
 activation","Imatinib-resistant PDGFR mutants","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","Signalling to ERKs","FGFR1 mutant receptor activation","MyD88 cascade initiated on plasma m
embrane","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","MyD88-independent TLR4 cascade","SARS-CoV-1 Genome Replication and Transcription","IRS-mediated signalling","The role of N
ef in HIV-1 replication and disease pathogenesis","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Activated point mutants of FGFR2","FCGR3A-mediated phagocytosis","Signalling to RAS
","Signaling by activated point mutants of FGFR1","MAP kinase activation","FCGR3A-mediated IL10 synthesis","TRIF(TICAM1)-mediated TLR4 signaling","Replication of the SARS-CoV-1 genome","PI3K Cascade",
"Signaling by cytosolic FGFR1 fusion mutants","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signaling by activated point mutants of FGFR3","p38MAPK 
events","activated TAK1 mediates p38 MAPK activation","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{ABL1,BCR,FGFR1,FGFR2,FGFR3,FGFR4,FLT3,KDR,KIT,LCK,LYN,PDGFRA,RET,SRC,TEK}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","FLT3 inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{D09950,Q-4579,Q4579,AB01565847_03,AB0156584703,AB01565847-03,"AB01565847 03",Q198728,PONATINIB,943319-70-8,943319708,AP24534,"Ponatinib (AP24534)","AP 24534",Iclusig,AP-24534,UNII-4340891KFS,UNII4340
891KFS,AP24534(Ponatinib),CHEMBL1171837,CHEBI:78543,"943319-70-8 (free base)","943319708 (free base)",4340891KFS,C29H27F3N6O,"Ponatinib (USAN:INN)",T2372,758487,Ponatinib,S1490}

> <pdid>
PD004100

> <targets>
{"FGFR | FLT-3 | Src-bcr-Abl | VEGFR-",Flt,FGFR,VEGFR,Bcr-Abl,PDGFR,Autophagy,Src}

> <classes>
{Bcr-Abl inhibitor,Angiogenesis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24826799}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 32 35  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 N   0  0
  -11.7021    3.7223    0.0000 C   0  0
  -12.9973    2.9658    0.0000 C   0  0
  -12.9898    1.4658    0.0000 O   0  0
  -11.6870    0.7224    0.0000 C   0  0
  -10.3917    1.4789    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 13 23  1  0
 23 24  2  0
 24 10  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33498

> <plate>
NCI_AODXI_1

> <well>
B19

> <supplier_cmpd_name>
KX2-391

> <ctcr_id>
700

> <supplier_cmpd_id>
KX2-391

> <smiles>
O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4

> <pd_targets>
{SRC,LYN,ABL1,BCR,TUBB5}

> <pathway_gtopdb>
{Enzyme,"Structural protein",Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Src family","Atypical protein kinase BCR family"}

> <pathway_chembl>
{Receptors,"Other protein targets","Catalytic receptors",Tubulins,"Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Signaling by Receptor Tyrosine Kinases","Infectious disease",Mitotic,"Signaling by NTRKs","Leishmania infection","Mitotic G2-G2/M phases","Signaling by NTR
K1 (TRKA)","Leishmania parasite growth and survival","G2/M Transition","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","Signalling to 
RAS","FCGR3A-mediated IL10 synthesis","Loss of proteins required for interphase microtubule organization from the centrosome","p38MAPK events","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{SRC}

> <broad_moa>
{"SRC inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{KX-2-391,KX2391,KX2-391,897016-82-9,897016829,Tirbanibulin,KX-01,KX01,UNII-4V9848RS5G,UNII4V9848RS5G,N-benzyl-2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetamide,Nbenzyl2(5(4(2morpholinoethoxy)
phenyl)pyridin2yl)acetamide,KX-2391,CHEMBL571546,4V9848RS5G,KX2-391;KX-01,KX2391;KX01,2-Pyridineacetamide,2Pyridineacetamide,5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-N-(phe,5(4(2(4morpholinyl)ethoxy)phen
yl)N(phe,T6345,S2700}

> <pdid>
PD003466

> <targets>
{Src}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{23635314}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 16 16  0  0  0  0            999 V2000
    3.7345   -0.7245    0.0000 O   0  0
    3.1212   -2.0934    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0142   -3.6129    0.0000 N   0  0
    1.7571   -4.9160    0.0000 C   0  0
    0.7474   -6.0252    0.0000 C   0  0
   -0.6196   -5.4077    0.0000 N   0  0
   -0.4547   -3.9168    0.0000 C   0  0
    4.0008   -3.3094    0.0000 P   0  0
    4.8794   -4.5252    0.0000 O   0  0
    3.3874   -4.6783    0.0000 O   0  0
    5.4930   -3.1567    0.0000 O   0  0
    2.2266   -0.8522    0.0000 P   0  0
    1.6415   -0.0412    0.0000 O   0  0
    1.2317   -0.9532    0.0000 O   0  0
    2.8411    0.5161    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33499

> <plate>
NCI_AODXI_1

> <well>
C19

> <supplier_cmpd_name>
Zoledronic acid

> <ctcr_id>
143

> <supplier_cmpd_id>
Zoledronic acid

> <smiles>
OC(Cn1ccnc1)([P](O)(O)=O)[P](O)(O)=O

> <pd_targets>
{FDPS,GGPS1,CA14,MMP2,CA12,CA2,BTS1,LMNA,MMP14,ISPA,BTN3A1,CA9,MMP9,MMP8}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein",Transferase,Lyase,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Lanosterol biosynthesis pathway","Carbonic anhydrases","Peptidases and proteinases","Butyrophilin and butyrophilin-like proteins","MA: Metallo (M) Peptidases","M10: M
atrix metallopeptidase"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Transport of small molecules","Cell Cycle","Extracellular matrix organization","Immune System","Cellular responses to external stimuli","Metabolism of lipids","Rev
ersible hydration of carbon dioxide","Nervous system development","O2/CO2 exchange in erythrocytes",Mitotic,"Degradation of the extracellular matrix","Adaptive Immune System","Cellular responses to st
ress","Metabolism of steroids","Axon guidance","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Activation of Matrix Metalloproteinases","Butyrophilin (BTN) family interactions","Ce
llular response to hypoxia","Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor
","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FDPS,GGPS1}

> <broad_moa>
{"bone resorption inhibitor"}

> <synonyms>
{"Zoledronic acid",Zoledronate,118072-93-8,118072938,Zometa,Reclast,Aclasta,"(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid","(1Hydroxy2(1Himidazol1yl)ethane1,1diyl)diphosphonic acid
","CGP 42446","(1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid","(1Hydroxy2imidazol1ylethylidene)diphosphonic acid",ZOL,CGP-42446,CGP42446,(1-hydroxy-2-(1H-imid,(1hydroxy2(1Himid,T6739,721517,"
NSC 721517","Zoledronic Acid"}

> <pdid>
PD004076

> <targets>
{}

> <classes>
{"Bone resorption inhibitor"}

> <pubchem_cids>
{68740}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 38  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.9787    1.0576    0.0000 O   0  0
   -5.7073   -1.5264    0.0000 N   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.9538   -3.2840    0.0000 C   0  0
   -1.7968   -4.7758    0.0000 C   0  0
   -3.0102   -5.6576    0.0000 C   0  0
   -4.3806   -5.0477    0.0000 C   0  0
   -4.5377   -3.5560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 27 18  1  0
 27 28  2  3
 28 15  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33500

> <plate>
NCI_AODXI_1

> <well>
D19

> <supplier_cmpd_name>
Trilaciclib

> <ctcr_id>
16252

> <supplier_cmpd_id>
Trilaciclib

> <smiles>
CN1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6

> <pd_targets>

> <pathway_gtopdb>

> <pathway_chembl>

> <pathway_reactome>

> <broad_targets>

> <broad_moa>

> <synonyms>
{Trilaciclib}

> <pdid>

> <targets>
{CDK4/6}

> <classes>
{Cell Cycle}

> <pubchem_cids>

$$$$
NCI_AOD_11
  SciTegic11012413022D

 32 34  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 S   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 C   0  0
   -3.0655    4.4450    0.0000 C   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
  -10.9424    1.6956    0.0000 C   0  0
  -12.4417    1.6491    0.0000 N   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -9.5233    4.3396    0.0000 C   0  0
  -11.0226    4.2941    0.0000 F   0  0
   -8.8135    5.6610    0.0000 F   0  0
  -10.3126    5.6152    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33501

> <plate>
NCI_AODXI_1

> <well>
E19

> <supplier_cmpd_name>
Enzalutamide

> <ctcr_id>
3700

> <supplier_cmpd_id>
Enzalutamide

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C2(C)C)c3ccc(C#N)c(c3)C(F)(F)F

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{Enzalutamide,915087-33-1,915087331,MDV3100,MDV-3100,"Enzalutamide (MDV3100)","MDV 3100",XTANDI,"MDV3100 (Enzalutamide)",UNII-93T0T9GKNU,UNII93T0T9GKNU,"MDV3100 Enzalutamide",93T0T9GKNU,CHEBI:68534,"E
nzalutamide (USAN:INN)",Enzalutamid,"Xtandi (TN)",144333,T6002,755605,S1250}

> <pdid>
PD004101

> <targets>
{Androgen Receptor,P450,Autophagy}

> <classes>
{Androgen Receptor Inhibitor,Endocrinology & Hormones,Autophagy,Others}

> <pubchem_cids>
{15951529}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    6.4969    2.2508    0.0000 C   0  0
    5.1961    2.9994    0.0000 C   0  0
    5.1908    4.4994    0.0000 C   0  0
    3.8892    5.2449    0.0000 C   0  0
    2.5928    4.4904    0.0000 C   0  0
    1.2889    5.2337    0.0000 C   0  0
   -0.0072    4.4769    0.0000 N   0  0
   -1.3115    5.2179    0.0000 C   0  0
   -2.6057    4.4580    0.0000 C   0  0
   -2.5957    2.9572    0.0000 C   0  0
   -3.8900    2.1973    0.0000 N   0  0
   -3.8800    0.6965    0.0000 C   0  0
   -5.1743   -0.0634    0.0000 C   0  0
   -5.1643   -1.5642    0.0000 N   0  0
   -3.8600   -2.3051    0.0000 C   0  0
   -2.5658   -1.5452    0.0000 C   0  0
   -2.5758   -0.0444    0.0000 C   0  0
   -1.2815    0.7155    0.0000 N   0  0
   -1.2915    2.2163    0.0000 C   0  0
    0.0028    2.9761    0.0000 C   0  0
    2.5979    2.9904    0.0000 C   0  0
    3.8996    2.2449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 21  1  0
 19 35  1  0
 35 36  2  0
 36 16  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33502

> <plate>
NCI_AODXI_1

> <well>
G19

> <supplier_cmpd_name>
Plerixafor

> <ctcr_id>
1777

> <supplier_cmpd_id>
Plerixafor

> <smiles>
C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2

> <pd_targets>
{KMT2A,MEN1,BLM,CXCR4,ACKR3,CCR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor",Reader,"Family A G protein-coupled receptor",Bromodomain,"Peptide receptor (family A GPCR)","Chemokine receptor","CXC chemokine receptor","CC chemoki
ne receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"DNA Repair",Disease,"Signal Transduction","DNA Double-Strand Break Repair","Infectious disease","Signaling by GPCR","Homology Directed Repair","HIV Infection","GPCR ligand binding","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","HIV Life Cycle","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Early Phase of HIV Life Cycle","Pepti
de ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Binding and entry of HIV virion","Chemokine receptors bind chemokines","Presynaptic phase of homologous DNA pairing and stran
d exchange"}

> <broad_targets>
{ACKR3,CCR4,CXCR4}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{Plerixafor,110078-46-1,110078461,Mozobil,AMD3100,"1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene","1,4Bis((1,4,8,11tetraazacyclotetradecan1yl)methyl)benzene","Amd 3100","bicyclam JM-29
87","bicyclam JM2987","plerixafor (amd3100)","Plerixafor hydrochloride",AMD-3100,"SDZ SID 791",JM3100,"JM 3100",JM-3100,UNII-S915P549,UNIIS915P549,T1776,T1776L,761388,"AMD 3100 octahydrochloride"}

> <pdid>
PD004078

> <targets>
{}

> <classes>
{"CXCR4 antoginst"}

> <pubchem_cids>
{65015}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 51 55  0  0  1  0            999 V2000
   11.6876   -0.2781    0.0000 C   0  0
   10.3530    0.4064    0.0000 C   0  0
    9.0916   -0.4068    0.0000 C   0  0
    7.7561    0.2782    0.0000 C   0  0
    6.4947   -0.5351    0.0000 C   0  0
    6.5688   -2.0333    0.0000 O   0  0
    5.1593    0.1499    0.0000 O   0  0
    3.8979   -0.6634    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    2.4885    1.5197    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6129    7.4958    0.0000 N   0  0
    1.3146    8.2488    0.0000 C   0  0
    0.0143    7.5010    0.0000 O   0  0
    1.3167    9.7496    0.0000 C   0  0
    0.0192   10.5023    0.0000 F   0  0
    1.3195   11.2496    0.0000 F   0  0
    2.6171   10.4974    0.0000 F   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 C   0  0
    2.6004    2.9949    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -7.7974    3.0008    0.0000 O   0  0
   -9.0975    3.7489    0.0000 C   0  0
   -9.0933    0.7499    0.0000 C   0  0
   -9.0933   -0.7501    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 18 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 16  1  0
 14 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 37  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 34  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 31  1  0
 50 51  1  0
 51 11  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33503

> <plate>
NCI_AODXI_1

> <well>
I19

> <supplier_cmpd_name>
Valrubicin

> <ctcr_id>
5987

> <supplier_cmpd_id>
Valrubicin

> <smiles>
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1

> <pd_targets>
{ABCC2,ABCB11,ABCC3,ABCC4,TOP2A}

> <pathway_gtopdb>
{Transporter,Enzyme,"Other nuclear protein","Primary active transporter",Isomerase,"ATP-binding cassette","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","DNA topoisomerases","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Disease,Metabolism,Hemostasis,"Cell Cycle","Disorders of transmembrane transporters","Metabolism of lipids","Platelet activation","signaling and aggregation",Mitotic,"ABC transporter disorders","Meta
bolism of steroids","Response to elevated platelet cytosolic Ca2+","Mitotic G1 phase and G1/S transition","Defective ABCC2 causes DJS","Bile acid and bile salt metabolism","Platelet degranulation","G0
 and Early G1","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Transcription of E2F targets under negative control by DREAM complex","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"DNA inhibitor","topoisomerase inhibitor"}

> <synonyms>
{N-Trifluoroacetyladriamycin-14-valerate,NTrifluoroacetyladriamycin14valerate,"N Trifluoroacetyladriamycin 14 valerate","AD 32",Trifluoroacetyladriamycin-14-valerate,Trifluoroacetyladriamycin14valerat
e,"Trifluoroacetyladriamycin 14 valerate",MLS,246131,"NSC 246131",Valrubicin}

> <pdid>
PD004090

> <targets>
{Antibiotic,PKC}

> <classes>
{Topoisomerase II Inhibitors,Anti-infection,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{41744}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 15 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3032    3.7490    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33504

> <plate>
NCI_AODXI_1

> <well>
K19

> <supplier_cmpd_name>
Altretamine

> <ctcr_id>
2557

> <supplier_cmpd_id>
Altretamine

> <smiles>
CN(C)c1nc(nc(n1)N(C)C)N(C)C

> <pd_targets>
{THRB,CHRM1,CYP1A2,NS1,LMNA,CREBBP,HSD17B10}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Writ
er,Oxidoreductase,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Histone acetyltransferase","Nuclear hormone receptor subfamily 1 group A"
,"Monoamine receptor","Cytochrome P450 family 1A","p300/CBP family","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Bromodomain-containing proteins","1A. Thyroid hormone receptors","Acetylcholine 
receptors (muscarinic)","CYP1 family","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)","Post-translational protein modification","Signaling by GPCR","Biological oxidations",Mitotic,
"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives",SUMOylation,"GPCR ligand binding","Phase I - Functionalization of compounds","M Phase","Generic Transcription Pathway","Br
anched-chain amino acid catabolism","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","
Transcriptional Regulation by TP53","SUMOylation of intracellular receptors","Amine ligand-binding receptors",Xenobiotics,"Mitotic Anaphase","TP53 Regulates Transcription of Cell Death Genes","Muscari
nic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","TP53 Regulates Transcription of Genes Involved in Cytochrome C Relea
se","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{"Altretamine (USP/INN)",altretamine,645-05-6,645056,HEXAMETHYLMELAMINE,Hexalen,Hexastat,Hemel,"2,4,6-Tris(dimethylamino)-1,3,5-triazine","2,4,6Tris(dimethylamino)1,3,5triazine","Melamine, hexamethyl-
","Melamine, hexamethyl",Altretaminum,Altretamina,"Altretaminum (INN-Latin)","Altretaminum (INNLatin)",N2,N4,N6,N6-hexamethyl-1,N6hexamethyl1,3,5-t,5t,T1241,13875,SAM002564241,1503065,Prestw-946,"NSC 
13875",Altretamine,CPD000058181,ALTRETAMINE}

> <pdid>
PD001093

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2123}

$$$$
NCI_AOD_11
  SciTegic11012413022D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33505

> <plate>
NCI_AODXI_1

> <well>
M19

> <supplier_cmpd_name>
Fluorouracil

> <ctcr_id>
604

> <supplier_cmpd_id>
Fluorouracil

> <smiles>
Oc1ncc(F)c(O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorouracil,5Fluorouracil,fluorouracil,51-21-8,51218,5-FU,5FU,Fluoroplex,Efudex,Adrucil,Carac,"5-fluoropyrimidine-2,4(1H,3H)-dione","5fluoropyrimidine2,4(1H,3H)dione",Fluracil,Fluoroblastin,Kecime
ton,Carzonal,Timazin,Arumel,Efudix,Fluril,5-Fluoracil,5Fluoracil,Fluracilum,Queroplex,Ulup,Phthoruracil,5-fluoro-,5fluoro,19893,S1209,SAM002264615,1500305,Prestw-1203,"NSC 19893",Fluorouracil,CPD00003
8082,FLUOROURACIL,5-fluorouracil}

> <pdid>

> <targets>
{}

> <classes>
{"pyrimidine antimetabolite",antineoplastic,Anti-metabolite}

> <pubchem_cids>
{3385}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 38 40  0  0  1  0            999 V2000
   12.7994   -2.2704    0.0000 Cl  0  5
    5.1852    3.0091    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0  2  0  0  0
    7.7988   -1.4819    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5180    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 C   0  0
   -2.5993    1.4590    0.0000 O   0  0
   10.2994   -2.2704    0.0000 H   0  3
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9  3  1  0
  9 10  1  1
  5 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 20  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 12  1  0
 34 17  1  0
 14 35  1  0
 35 36  1  0
 35 37  2  0
M  CHG  2   1  -1  38   1
M  END
> <name>
NCI_AOD_11

> <id>
33506

> <plate>
NCI_AODXI_1

> <well>
O19

> <supplier_cmpd_name>
Idarubicin hydrochloride

> <ctcr_id>
2024

> <supplier_cmpd_id>
Idarubicin hydrochloride

> <smiles>
[Cl-].C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O.[H+]

> <pd_targets>
{PMP22,SKA,THRB,RECQL,KMT2A,MEN1,KDM4E,BLM,HSF1,ALDH1A1,LMNA,NFO,MAPT,USP2,APEX1,RORC,POLB,HTT,MAPK1,MTOR,TOP2A,CHRM1,HBB,DAF-12,GNAI1,RGS12,STAT6,BRCA1,CYP1A2,HIF1A,ALOX15,TP53,THPO,CYP3A4,NFKB1,TSHR
,NR1H2,S100A4,PAX8}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Kinase,"Nuclear receptor",Reader,Eraser,Oxidoreductase,Hydrolase,Protease
,Isomerase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Lysine demethylase","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Cyst
eine protease CA clan","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prot
ease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRA
P subfamily","Membrane receptor","Secreted protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family
 3","Peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","Acetylcholin
e receptor","Cytochrome P450 1A1","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Peptidases and proteinases","Kinases (EC 2.7.x.x)","DNA topoisomerases","1A. Thyroid hormone receptors","1.14.11.- Histone
 demethylases","CA: Cysteine (C) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"C19: Ubiquitin-s
pecific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily","Other protein targets","G protein-
coupled receptors","Transcription factors","Cytochrome P450","Eicosanoid turnover","Acetylcholine receptors (muscarinic)","STAT transcription factors","CYP1 family",Lipoxygenases,"CYP3 family","Glycop
rotein hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Developmental Biology","Metabolism of proteins","DNA Repair","Cellular responses to external stimuli",Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Ner
vous system development","Post-translational protein modification","DNA Double-Strand Break Repair","Cellular responses to stress","Biological oxidations",Mitotic,"Transmission across Chemical Synapse
s","RNA Polymerase II Transcription","Base Excision Repair","Innate Immune System","EGR2 and SOX10-mediated initiation of Schwann cell myelination",SUMOylation,"Homology Directed Repair","Cellular res
ponse to heat stress","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Resolution of Abasic Sites
 (AP sites)","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SS
A)","HSF1-dependent transactivation","Ethanol oxidation","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Transcriptional r
egulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TL
R5) Cascade","G0 and Early G1","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Attenuation phase","Mitotic Anaphase","Post NMDA receptor activation events","Regu
lation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and C
ell Migration","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Transcription of E2F targets under negative control by DREAM complex","Homologous DNA Pairing
 and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","MAP kinase activation","Presynaptic phase of homolog
ous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs 
are inactivated","Signal Transduction",Hemostasis,Disease,"Signaling by GPCR","Metabolism of lipids","Cell Cycle Checkpoints","Platelet activation","signaling and aggregation","Cytokine Signaling in I
mmune system","Infectious disease","GPCR ligand binding","Neutrophil degranulation","Cytosolic sensors of pathogen-associated DNA","Cellular response to hypoxia","Biosynthesis of specialized proresolv
ing mediators (SPMs)","G1/S DNA Damage Checkpoints","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","STING mediated in
duction of host immune responses","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","p53-Depe
ndent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Leishmania parasite growth and survival","Amine ligand-binding receptors","STAT6-mediated inducti
on of chemokines",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania
 parasite infection","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of
 p53","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"idarubicin hydrochloride","Idarubicin Hcl",57852-57-0,57852570,"57852 57 0",Zavedos,Idamycin,"Idarubicin (hydrochloride)",UNII-5VV3MDU5IE,UNII5VV3MDU5IE,"UNII 5VV3MDU5IE","IMI 30",5VV3MDU5IE,Idarubi
cinhydrochloride,CPD000466355,IMI-30,IMI30,256439,"Idarubicin hydrochloride",SAM001246676}

> <pdid>
PD002710

> <targets>
{Antibiotic,Autophagy,Bacterial,Fungal,Topoisomerase}

> <classes>
{Topoisomerase II Inhibitors,Anti-infection,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{636362}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 39 42  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0  1  0  0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0  2  0  0  0
    1.2858  -12.7630    0.0000 N   0  3
   -1.3123  -12.7540    0.0000 C   0  0  2  0  0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0  2  0  0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 C   0  0
   -3.8609   -9.7306    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  1  0
 37 39  2  0
M  CHG  2   1  -1  24   1
M  END
> <name>
NCI_AOD_11

> <id>
33507

> <plate>
NCI_AODXI_1

> <well>
A20

> <supplier_cmpd_name>
Daunorubicin hydrochloride

> <ctcr_id>
4026

> <supplier_cmpd_id>
Daunorubicin hydrochloride

> <smiles>
[Cl-].COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL14973357,AKOS015896281,23541-50-6,23541506,"DAUNORUBICIN HYDROCHLORIDE","DAUNORUBICIN HCL","Daunomycin hydrochloride","Daunomycin HCL","RP 13057 hydrochloride","Daunorubicin (Hydrochloride)",U
NII-UD984I04LZ,UNIIUD984I04LZ,Daunoblastin,Ondena,Prestw-487,"Daunorubicin hydrochloride"}

> <pdid>

> <targets>
{ADC Cytotoxin,Antibiotic,Apoptosis,Autophagy,Bacterial,DNA/RNA Synthesis,Topoisomerase}

> <classes>
{Antibody-drug Conjugate/ADC Related,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{657197,62770,11342025}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 10 12  0  0  0  0            999 V2000
   -2.0541   -1.3755    0.0000 O   0  0
   -0.8987    0.0000    0.0000 As  0  0
    0.3852   -0.6052    0.0000 O   0  0
    1.7607   -0.2751    0.0000 As  0  0
    0.7703   -1.5223    0.0000 O   0  0
   -0.6052   -0.9721    0.0000 As  0  0
   -0.6052    0.5686    0.0000 O   0  0
    0.4035    1.7790    0.0000 As  0  0
   -0.8987    1.3205    0.0000 O   0  0
    1.7790    1.2105    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10  4  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33508

> <plate>
NCI_AODXI_1

> <well>
C20

> <supplier_cmpd_name>
Arsenic trioxide

> <ctcr_id>
774

> <supplier_cmpd_id>
Arsenic trioxide

> <smiles>
O1[As]2O[As]3O[As]1O[As](O2)O3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"tetraarsenic oxide",CHEBI:30621,As4O6,"tricyclo(3.3.1.1~3,7~)tetraarsoxane",As2O3,Arsentrioxid,DSSTox_CID_103,DSSToxCID103,DSSTox-CID-103,"DSSTox CID 103",DSSTox_RID_75368,DSSToxRID75368,DSSTox-RID-
75368,"DSSTox RID 75368",DSSTox_GSID_20103,DSSToxGSID20103,DSSTox-GSID-20103,"DSSTox GSID 20103",12505-67-8,12505678,CHEMBL2362016,DTXSID40925001,HMS2093H20,Pharmakon1600-01505957,Pharmakon16000150595
7,Tox21_112255,Tox21112255,Tox21-112255,"Tox21 112255",NSC,1505957,"ARSENIC TRIOXIDE"}

> <pdid>
PD126830

> <targets>
{}

> <classes>
{antineoplastic,antileukemia}

> <pubchem_cids>
{518605}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 15 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2570    0.0000 Cl  0  0
   -3.8999    0.7576    0.0000 C   0  0
   -5.1972    1.5121    0.0000 C   0  0
   -6.4991    0.7670    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 15  2  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33509

> <plate>
NCI_AODXI_1

> <well>
E20

> <supplier_cmpd_name>
Uracil mustard

> <ctcr_id>
2736

> <supplier_cmpd_id>
Uracil mustard

> <smiles>
Oc1ncc(N(CCCl)CCCl)c(O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Uramustine,"URACIL MUSTARD",66-75-1,66751,"66 75 1",Desmethyldopan,"Aminouracil mustard",Demethyldopan,Uramustin,Chlorethaminacil,"Uracil nitrogen mustard",Uracilmostaza,Nordopan,Uracillost,"5-Aminou
racil mustard","5Aminouracil mustard",34462,"NSC 34462","Uracil mustard"}

> <pdid>

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{6194}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 29 31  0  0  0  0            999 V2000
   -9.5055   -3.7709    0.0000 C   0  0
   -8.0474   -3.4190    0.0000 N   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    5.1520   -2.3564    0.0000 F   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    7.6534   -2.3620    0.0000 O   0  0
    8.9527   -1.6124    0.0000 P   0  0
    8.9527   -0.1124    0.0000 O   0  0
    8.9527   -3.1124    0.0000 O   0  0
   10.2520   -2.3620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 10  2  0
 23 24  1  0
 24 12  1  0
 24 17  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33510

> <plate>
NCI_AODXI_1

> <well>
G20

> <supplier_cmpd_name>
Rucaparib phosphate

> <ctcr_id>
1217

> <supplier_cmpd_id>
Rucaparib phosphate

> <smiles>
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34.O[P](O)(O)=O

> <pd_targets>
{DYRK1A,PARP12,PARP1,PARP4,PARP3,PARP14,PRKD2,PARP2,PARP15,PARP10,TNKS2,PIM1,CDK1,TNKS,H6PD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","CMGC protein kinase DYRK family","CAMK protein kinase PKD family","CAMK protein kinase PIM family",
"CMGC protein kinase CDK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Poly ADP-ribose polymerases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Dual-specificity tyrosine-(Y)-phosph
orylation regulated kinase (DYRK) family","Protein kinase D (PKD) family","PIM family","Cyclin-dependent kinase (CDK) family","Dyrk1 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"DNA Repair","Signal Transduction",Mitotic,"Infectious disease","Metabolism of lipids","Base Excision Repair","Intracellular signaling by second messengers","Diseases 
of signal transduction by growth factor receptors and second messengers","Mitotic G1 phase and G1/S transition","Influenza Infection","SARS-CoV Infections","Sphingolipid metabolism","Resolution of Aba
sic Sites (AP sites)","PIP3 activates AKT signaling","FLT3 signaling in disease","Regulation of mitotic cell cycle","G0 and Early G1","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 In
fection","Sphingolipid de novo biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Signaling by FLT3 ITD and TKD mutants","APC/C-mediated de
gradation of cell cycle proteins","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","STAT5 activation d
ownstream of FLT3 ITD mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Maturation of nucleoprotein","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:
Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"Rucaparib phosphate",459868-92-9,459868929,AG-014699,AG014699,PF-01367338,PF01367338,"Rucaparib (phosphate)","AG 014699","Rucaparib (AG-014699,PF-01367338)","Rucaparib (AG014699,PF01367338)",AG-1469
9,AG14699,AG-014447,AG014447,UNII-H3M9955244,UNIIH3M9955244,"459868-92-9 (phosphate)","459868929 (phosphate)","Rucaparib phosphate (USAN)",H3M99552,T4463,T6127,756644,S1098,Rucaparib,"Rucaparib Phosph
ate","Rucaparib (AG-014699 , PF-01367338)"}

> <pdid>
PD018527

> <targets>
{PARP}

> <classes>
{}

> <pubchem_cids>
{9931953}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 30 33  0  0  1  0            999 V2000
    6.9868   -0.4543    0.0000 O   0  0
    5.6877    0.2956    0.0000 C   0  0
    5.3046   -1.1546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    4.2375    0.6788    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -5.1904   -6.0073    0.0000 I   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
    0.0058   -6.0039    0.0000 F   0  0
    5.6777    1.7931    0.0000 C   0  0  2  0  0  0
    4.3736    2.5343    0.0000 C   0  0
    4.3635    4.0343    0.0000 C   0  0
    5.6575    4.7930    0.0000 C   0  0
    6.9616    4.0518    0.0000 C   0  0
    6.9716    2.5518    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 25  2  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33511

> <plate>
NCI_AODXI_1

> <well>
I20

> <supplier_cmpd_name>
Cobimetinib

> <ctcr_id>
8366

> <supplier_cmpd_id>
Cobimetinib

> <smiles>
OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4

> <pd_targets>
{MAP2K2,MAP2K1,MAP2K7,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","TKL protein kinase group","STE protein kinase STE7 family","TKL protein kinase RAF family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","STE7 family","TKL: Tyrosine kinase-like","RAF f
amily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by NTRK1 (TRKA)","Toll Like Recepto
r 5 (TLR5) Cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Prolonged ERK activation events","MAP kinase activation","Frs2-mediated activation","JNK (c-Jun kinases) phosphor
ylation and  activation mediated by activated human TAK1","ARMS-mediated activation"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Cobimetinib,934660-93-2,934660932,GDC-0973,GDC0973,XL518,Cotellic,Xl-518,Xl518,"GDC 0973",RG7420,"RG 7420",UNII-ER29L26N1X,UNIIER29L26N1X,"XL 518","Cobimetinib (GDC-0973, RG7420)","Cobimetinib (GDC09
73, RG7420)",ER29L26N1X,C21H21F3IN3O2,CHEMBL2146883,EUI,"Cobimetinib Butyrate",934660-94-3,934660943,"Cobimetinib (USAN:INN)",T3623,768068}

> <pdid>
PD009336

> <targets>
{MEK1}

> <classes>
{}

> <pubchem_cids>
{16222096}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 27 29  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7547    0.0000 C   0  0
    2.5943    3.0056    0.0000 C   0  0
    3.8928    3.7565    0.0000 C   0  0
    3.8918    5.2565    0.0000 C   0  0
    5.1903    6.0074    0.0000 Br  0  0
    2.5923    6.0056    0.0000 C   0  0
    1.2937    5.2548    0.0000 C   0  0
   -0.0058    6.0039    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 20  5  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33512

> <plate>
NCI_AODXI_1

> <well>
K20

> <supplier_cmpd_name>
Binimetinib

> <ctcr_id>
3735

> <supplier_cmpd_id>
Binimetinib

> <smiles>
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO

> <pd_targets>
{EGFR,MAP2K1,MAP2K2,MAP3K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","STE protein kinase STE11 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE7 family","Receptor ty
rosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","STE11 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","Signaling by NTRKs","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Gastr
in-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Frs2-mediated activation","Immune System","Innate Immune System",
"Toll-like Receptor Cascades","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor TLR6:TLR2 Cascade","MyD88:MAL(TIRAP) cascade initiated on plasma membrane"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{"EK162 (ARRY162",ARRY-438162,ARRY438162,HMS3652J14,HMS3747G09,BCP06780,EX-A1024,EXA1024,MFCD22124525,Binimetinib,606143-89-9,606143899,MEK162,ARRY-162,ARRY162,MEK-162,Mektovi,"ARRY 162","ARRY 438162"
,UNII-181R97MR71,UNII181R97MR71,"Binimetinib (MEK-162)","Binimetinib (MEK162)","MEK162 (ARRY-162, ARRY-438162)","MEK162 (ARRY162, ARRY438162)",NVP-MEK162,NVPMEK162,Bini,S7007}

> <pdid>
PD003249

> <targets>
{MEK}

> <classes>
{MAPK}

> <pubchem_cids>
{10288191}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 30 32  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    2.4283   -5.7163    0.0000 O   0  0
    4.5250   -7.2514    0.0000 N   0  0
    5.9828   -7.5456    0.0000 C   0  0
    6.1372   -9.0377    0.0000 C   0  0
    4.7659   -9.6456    0.0000 C   0  0
    3.7640   -8.5292    0.0000 C   0  0
    2.2730   -8.6751    0.0000 C   0  0
    1.6521  -10.0406    0.0000 O   0  0
    1.4005   -7.4550    0.0000 N   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -1.2996   -2.2502    0.0000 C   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1981   -1.5008    0.0000 F   0  0
   -3.8995    0.7492    0.0000 F   0  0
   -5.1982   -0.0010    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17  2  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33513

> <plate>
NCI_AODXI_1

> <well>
M20

> <supplier_cmpd_name>
Alpelisib

> <ctcr_id>
7254

> <supplier_cmpd_id>
Alpelisib

> <smiles>
Cc1nc(NC(=O)N2CCCC2C(=O)N)sc1c3ccnc(c3)C(C)(C)C(F)(F)F

> <pd_targets>
{PIK3CA,PIK3CG,PIK3CD,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Cytokine Signaling in Immune system
","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Phospholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Signaling by FGFR1 in disease","PI Meta
bolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC
 signaling","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{UNII-08W5N2C97Q,UNII08W5N2C97Q,CHEMBL2396661,08W5N2C97Q,C19H22F3N5O2S,4jps,"Piqray (TN)","Alpelisib (USAN:INN)",QCR-1,QCR1,"Alpelisib (JAN/USAN/INN)",cc-697,cc697,GTPL7955,SCHEMBL1911869,CHEBI:93752,
DTXSID70153355,EX-A405,EXA405,"BYL 719; BYL719",AOB87192,"NVP-BYL719 (BYL719)","NVPBYL719 (BYL719)",229,T1921,16986,S2814,Alpelisib,BYL-719,BYL719}

> <pdid>
PD003252

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{56649450}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 28 31  0  0  1  0            999 V2000
    4.8897   -3.2954    0.0000 C   0  0
    4.0445   -4.5346    0.0000 N   0  0
    4.6946   -5.8864    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0  2  0  0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.5097   -8.2538    0.0000 N   0  0
    2.1621   -9.6054    0.0000 C   0  0
    3.6580   -9.7156    0.0000 O   0  0
    1.3186  -10.8467    0.0000 N   0  0
    1.9710  -12.1983    0.0000 C   0  0
    1.1297  -13.4402    0.0000 C   0  0
    1.7845  -14.7898    0.0000 C   0  0
    3.2806  -14.8975    0.0000 C   0  0
    4.1220  -13.6556    0.0000 C   0  0
    3.4672  -12.3061    0.0000 C   0  0
    3.9358  -16.2477    0.0000 C   0  0
    4.5906  -17.5973    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  3  0
M  END
> <name>
NCI_AOD_11

> <id>
33514

> <plate>
NCI_AODXI_1

> <well>
O20

> <supplier_cmpd_name>
Glasdegib

> <ctcr_id>
15893

> <supplier_cmpd_id>
Glasdegib

> <smiles>
CN1CC[C@H](C[C@@H]1c2nc3ccccc3[nH]2)NC(=O)Nc4ccc(cc4)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-04449913,HY-16391,Glasdegib,Glasdegib}

> <pdid>
PD012458

> <targets>
{Smo}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
NCI_AOD_11
  SciTegic11012413022D

 60 65  0  0  1  0            999 V2000
    3.2068   -5.7810    0.0000 C   0  0
    2.2448   -4.6301    0.0000 O   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2115   -2.5379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
  -10.1074   -0.2810    0.0000 N   0  0
  -10.1032    1.2199    0.0000 C   0  0
   -8.8018    1.9658    0.0000 O   0  0
  -11.4003    1.9748    0.0000 O   0  0
  -11.3961    3.4756    0.0000 C   0  0
  -12.6925    4.2301    0.0000 C   0  0
  -10.0947    4.2215    0.0000 C   0  0
  -11.3911    4.9756    0.0000 C   0  0
   -8.8129   -2.5367    0.0000 C   0  0
  -10.1117   -3.2872    0.0000 C   0  0
  -10.1112   -4.7872    0.0000 C   0  0
   -8.8120   -5.5368    0.0000 C   0  0
   -7.5132   -4.7864    0.0000 C   0  0
   -7.5136   -3.2864    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -0.0974   -1.3380    0.0000 O   0  0
    1.3805   -1.5945    0.0000 C   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13  8  1  6
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 14 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 33 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 27 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  1
 51 52  1  0
 50 53  1  0
 53 54  2  0
 53 55  1  0
 55  3  1  0
 55 13  1  0
 55 56  1  6
 49 57  1  0
 57 24  1  0
 57 58  1  0
 57 59  1  0
 48 60  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33515

> <plate>
NCI_AODXI_1

> <well>
A21

> <supplier_cmpd_name>
Cabazitaxel

> <ctcr_id>
571

> <supplier_cmpd_id>
Cabazitaxel

> <smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC)C(=O)[C@]13C)C5(C)C)C

> <pd_targets>
{TUBB5,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","M Phase","G2/M Transition","Mitotic Metaphase and Anaphase","Centrosome maturation","Mitotic Anaphase","Loss of proteins required for interphase microtu
bule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{CABAZITAXEL,183133-96-2,183133962,Jevtana,"Taxoid XRP6258",Cabazitaxelum,"TXD 258",Xrp6258,XRP-6258,XRP6258,UNII-51F690397J,UNII51F690397J,"XRP 6258","Jevtana (TN)",CHEBI:63584,51F690397J,kabazitaxel
,"Jevtana Kit","Cabazitaxel (Jevtana)","cabazitaxel acetonate","Cabazitaxel I",761432,"NSC 761432",Cabazitaxel}

> <pdid>
PD004087

> <targets>
{}

> <classes>
{"Microtubule inhibitor"}

> <pubchem_cids>
{9854073}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 38 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 C   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 N   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
  -11.7024    3.7156    0.0000 N   0  0
  -11.7126    5.2156    0.0000 C   0  0
  -12.9973    2.9568    0.0000 C   0  0
  -12.9871    1.4568    0.0000 O   0  0
  -14.3024    3.6979    0.0000 N   0  0
  -15.5972    2.9391    0.0000 C   0  0
  -16.9027    3.6780    0.0000 C   0  0
  -16.9155    5.1779    0.0000 Cl  0  0
  -18.1953    2.9170    0.0000 C   0  0
  -19.5029    3.6536    0.0000 O   0  0
  -20.7944    2.8907    0.0000 C   0  0
  -18.1825    1.4170    0.0000 C   0  0
  -16.8771    0.6781    0.0000 C   0  0
  -16.8675   -0.8227    0.0000 O   0  0
  -18.1612   -1.5819    0.0000 C   0  0
  -15.5845    1.4391    0.0000 C   0  0
  -14.2792    0.7002    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 25  1  0
 35 36  1  0
 12 37  1  0
 37 38  2  0
 38  9  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33516

> <plate>
NCI_AODXI_1

> <well>
B21

> <supplier_cmpd_name>
Infigratinib

> <ctcr_id>
6221

> <supplier_cmpd_id>
Infigratinib

> <smiles>
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2

> <pd_targets>
{FYN,LCK,KDR,ABL1,FGFR4,LYN,YES1,FGFR2,FGFR3,JAK2,KIT,FGFR1,BMX,TYK2,NTRK2,INSR,SRC,RET,MET,TEK,MST1R,ROS1,SMO,SYK,EPHB1,FLT1,FLT4,ALK,PDGFRA,FLT3,BRAF}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Frizzled family G protein-coupled receptor","Protein Kinase","Smoothened receptor (frizzled family GPCR)","TK protein kinase group","TKL protein kinase group","Tyro
sine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase JakA family","Tyrosine protei
n kinase PDGFR family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Trk family","Tyrosine protein kinase InsR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met
 family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Eph family","TKL protein kinase STKR family","TKL prote
in kinase RAF family","Tyrosine protein kinase SrcA","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Receptor kinases","Class Frizzled GPCRs","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Rece
ptor tyrosine kinases (RTKs)","RAF family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor fam
ily","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type VII RTKs: Neurotrophin receptor/Trk family","Type II RTKs: Insulin receptor family","Type XI
V RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS receptors","Syk family","Type XIII RTKs: Ephrin re
ceptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle",Metabolism,"Immune System","Developmental Biology","Organelle biogenesis and maintenance","Infectious disease","Signaling by Receptor Tyrosine Kinases","Dis
eases of signal transduction by growth factor receptors and second messengers",Mitotic,"Metabolism of lipids","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Nerv
ous system development","MAPK family signaling cascades","Cilium Assembly","HIV Infection","Signaling by VEGF","Leishmania infection","Signaling by FGFR","Signaling by FGFR in disease","Mitotic G1 pha
se and G1/S transition","Signaling by KIT in disease","Phospholipid metabolism","Interferon Signaling","Signaling by NTRKs","PIP3 activates AKT signaling","Axon guidance","MAPK1/MAPK3 signaling","Sign
aling by MST1","Cargo trafficking to the periciliary membrane","Signaling by PDGFR in disease","Signaling by Insulin receptor","Host Interactions of HIV factors","VEGFA-VEGFR2 Pathway","Parasite infec
tion","Signaling by FGFR4","Leishmania parasite growth and survival","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","G1 Phase","Drug resistance of KIT mutants","Signaling by FGFR1 in 
disease","PI Metabolism","Interferon alpha/beta signaling","Signaling by NTRK1 (TRKA)","Negative regulation of the PI3K/AKT network","RET signaling","Semaphorin interactions","RAF/MAP kinase cascade",
"BBSome-mediated cargo-targeting to cilium","EPH-Ephrin signaling","VEGF ligand-receptor interactions","Drug resistance of PDGFR mutants","Insulin receptor signalling cascade","The role of Nef in HIV-
1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Downstream signaling of activated FGFR4","Anti-inflammatory response favouring Leishmania parasi
te infection","FGFR2 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Cyclin D associated events in G1","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","S
ynthesis of PIPs at the plasma membrane","Regulation of IFNA signaling","Activation of TRKA receptors",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERKs","Sema4D in semaphorin signa
ling","EPHB-mediated forward signaling","VEGF binds to VEGFR leading to receptor dimerization","Imatinib-resistant PDGFR mutants","IRS-mediated signalling","Nef and signal transduction","Nef-mediates 
down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","FRS-mediated FGFR4 signaling","FCGR3A-mediated IL10 synthesis","Activated point mutan
ts of FGFR2","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","Signalling to RAS","Sema4D mediated inhibition of cell attachment and
 migration","PI3K Cascade","Prolonged ERK activation events","Nef Mediated CD4 Down-regulation","Signaling by activated point mutants of FGFR3","p38MAPK events","ARMS-mediated activation"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4,KDR}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{"GJ398 (NVPBGJ398",NVP-BGJ398,NVPBGJ398,Infigratinib,872511-34-7,872511347,BGJ398,BGJ-398,"BGJ 398","BGJ398 (NVP-BGJ398)","BGJ398 (NVPBGJ398)",UNII-A4055ME1VK,UNIIA4055ME1VK,"Infigratinib free base",
MVP-BGJ398,MVPBGJ398,A4055ME1VK,CHEBI:63451,"872511-34-7 (free base)","872511347 (free base)",C26H31Cl2N7O3,CHEMBL1834657,"Infigratinib (INN)",T1975,S2183}

> <pdid>
PD003222

> <targets>
{FGFR,Apoptosis}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{53235510}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 31 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33517

> <plate>
NCI_AODXI_1

> <well>
C21

> <supplier_cmpd_name>
Gefitinib

> <ctcr_id>
6466

> <supplier_cmpd_id>
Gefitinib

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

> <pd_targets>
{FLT3,EGFR,ERBB2,MAPK9,LCK,SLK,STK10,SBK1,RIPK2,GAK,MKNK1,NLK,HCK,SIK2,MAPK4,PRKD2,PRKD3,LIMK1,PHKG1,TNIK,CAMK2G,KIT,EPHB1,TUBA1A,CSNK1E,STK17B,PIM1,PIM3,MAP4K5,ERBB3,ERBB4,CHEK2,MKNK2,LYN,MYLK2,SRC,S
TK17A,DMPK,IRAK4,AXL,BLK,BRAF,RPS6KA4,EPHA8,TXK,KDR,ABL1,IRAK1,MAP3K3,MAP3K2,MAPK10,MAPK14,HIPK4,ABL2,NUAK2,IRAK3,RET,BACE1,PIP4K2C,DCLK3,EPHA5,CIT,MINK1,CDK7,NORA,FLT4,MET,CAMK2D,PHKG2,ABCB11,LTK,MAP
T,FRK,EPHA6,STK36,EPHA1,MAPK6,MAP3K19,MAP2K5,EPHB4,CSNK1D,DAPK3,TNK2,EPHA3,FGR,PTK6,PRKD1,EPHB6,ULK3,MAP4K4,EPHA7,BRSK1,ABCG2,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Transporter,"Other cytosolic protein",Kinase,Protease,Transferase,"Primary active transporter","Protein Kinase","Cysteine protease","Aspartic protea
se","ATP-binding cassette","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase group","Cystein
e protease CA clan","CK1 protein kinase group","AGC protein kinase group","Aspartic protease AA clan","ABCB subfamily","ABCG subfamily","ABCC subfamily","Tyrosine protein kinase PDGFR family","Tyrosin
e protein kinase EGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","STE protein kinase STE20 family","Other protein kinase NKF1 family","TKL protein kinase RIPK famil
y","Other protein kinase NAK family","CAMK protein kinase MAPKAPK family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","TKL protein kinase LISK family","CAMK protein kinase PHk 
family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Eph family","Cysteine protease C1A family","CK1 protein kinase CK1 family","CAMK protein kinase DAPK family","CAMK protein kinase PI
M family","CAMK protein kinase RAD53 family","CAMK protein kinase MLCK family","AGC protein kinase DMPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Axl family","TKL protein kinas
e RAF family","AGC protein kinase RSK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Abl family","STE protein kinase STE11 family","CMGC p
rotein kinase DYRK family","Tyrosine protein kinase Ret family","Aspartic protease A1A subfamily","CAMK protein kinase DCAMK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Met fami
ly","Tyrosine protein kinase Alk family","Other protein kinase ULK family","STE protein kinase STE7 family","Tyrosine protein kinase Ack family","CMGC protein kinase JNK subfamily","STE protein kinase
 SLK subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase nmo subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase ERK3","TKL protein kinase LIMK subfamily","STE protein 
kinase MSN subfamily","STE protein kinase KHS subfamily","AGC protein kinase GEK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MEKK2","CMGC protein kinase p38 subfamily","CMGC prot
ein kinase HIPK subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Peptidases and proteinases","ATP-binding cassette transporter family","Receptor kinases",
"CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","AGC: C
ontaining PKA",PKG,"PKC families","AA: Aspartic (A) Peptidases","Lipid modifying kinases","ABCB subfamily","ABCG subfamily","ABCC subfamily","TK: Tyrosine kinase","Mitogen-activated protein kinases (M
AP kinases)","STE20 family","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CAMK-like (CAMKL) family","Protein kinase D (PKD) family","Phosphoryla
se kinase (PHK) family","CAMK2 family","Casein kinase 1 (CK1) family","Death-associated kinase (DAPK) family","PIM family","Myosin Light Chain Kinase (MLCK) family","DMPK family","RSK family","STE11 f
amily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","A1: Pepsin","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","DCAMKL family","Cyclin-de
pendent kinase (CDK) family","STE7 family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily","NKF1 family","Receptor interacting protein kinase
 (RIPK) family","Numb-associated kinase (NAK) family","MKN subfamily","nmo subfamily","QIK subfamily","ERK subfamily","LIM domain kinase (LISK) family","MSN subfamily","KHS subfamily","CHK1 subfamily"
,"GEK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","RAF family","MSK subfamily","p38 subfamily","HIPK subfamily","NuaK subfamily","Other DMPK family kinases","CDK7 subfamily","U
nc-51-like kinase (ULK) family","STE20 subfamily","BRSK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","LI
MK subfamily","Type XIII RTKs: Ephrin receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fam
ily","Abl family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Ack family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Immune System",Disease,"Vesicle-mediated transport",Metabolism,"Cellular responses to external stimuli","Neuronal System","Cell Cycle","Gene expression 
(Transcription)","Muscle contraction","Metabolism of proteins","Programmed Cell Death",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Nervous system development","Innate Immu
ne System","Infectious disease","Membrane Trafficking","Signaling by WNT","MAPK family signaling cascades","Metabolism of lipids","Metabolism of carbohydrates","Cellular responses to stress","Transmis
sion across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase II Transcription","Cardiac conduction","Cytokine Signaling in 
Immune system","Amyloid fiber formation","Signaling by Rho GTPases","Intracellular signaling by second messengers",Apoptosis,"Signaling by Hedgehog","Abacavir transport and metabolism","Platelet activ
ation","signaling and aggregation","Signaling by Insulin receptor","GPCR downstream signalling","Axon guidance","Toll-like Receptor Cascades","HIV Infection","Neutrophil degranulation","trans-Golgi Ne
twork Vesicle Budding","Signaling by FGFR","Beta-catenin independent WNT signaling","MAPK6/MAPK4 signaling","Sphingolipid metabolism","Glycogen metabolism","Cellular Senescence","Neurotransmitter rece
ptors and postsynaptic signal transmission","Signaling by KIT in disease","Mitotic G2-G2/M phases","FLT3 signaling in disease","Generic Transcription Pathway","Leishmania infection","Signaling by NTRK
s","Ion homeostasis","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","RHO GTPase Effectors","Metabolism of steroids","PIP3 activates AKT signaling","Caspase act
ivation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","Hedgehog 'on' state","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Insu
lin receptor signalling cascade","G alpha (q) signalling events","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis
","Signaling by FGFR4","Ca2+ pathway","Sphingolipid de novo biosynthesis","Glycogen breakdown (glycogenolysis)","Oxidative Stress Induced Senescence","Activation of NMDA receptors and postsynaptic eve
nts","Drug resistance of KIT mutants","EPH-Ephrin signaling","G2/M Transition","Signaling by FLT3 ITD and TKD mutants","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","S
ignaling by NTRK1 (TRKA)","Toll Like Receptor 2 (TLR2) Cascade","VEGFA-VEGFR2 Pathway","Transcriptional regulation by RUNX1","L1CAM interactions","FCERI mediated Ca+2 mobilization","Parasite infection
","Interleukin-1 family signaling","Signaling by ROBO receptors","RET signaling","RHO GTPases activate CIT","HIV Life Cycle","VEGF ligand-receptor interactions","Bile acid and bile salt metabolism","P
TEN Regulation","Caspase activation via Dependence Receptors in the absence of ligand","Negative regulation of the PI3K/AKT network","G1 Phase","Platelet degranulation","IRS-mediated signalling","Gast
rin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Negative re
gulation of FGFR4 signaling","Post NMDA receptor activation events","Dasatinib-resistant KIT mutants","EPHB-mediated forward signaling","Centrosome maturation","STAT5 activation downstream of FLT3 ITD
 mutants","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Signalling to ERKs","Toll Like Receptor TLR6:TLR2 Cascade","RUNX1 regulates transcription 
of genes involved in BCR signaling","Recycling pathway of L1","EPHA-mediated growth cone collapse","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Interleukin-1 signaling","Role of ABL
 in ROBO-SLIT signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR leading to receptor dimerization","Synthesis of bile acids and bile salts","Regulation of PTEN stability and activity","Sig
nalling to ERK5",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","PI3K Cascade","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone col
lapse","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry regulation of FGF signaling","Nef and signal transduction","CREB1 
phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Expression and D
egradation","FCGR3A-mediated IL10 synthesis","Signalling to RAS","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Prolonged ERK activation events","Long-term potentiation","FCGR3A-mediated pha
gocytosis","Regulation of TP53 Activity through Acetylation","Transcription of the HIV genome","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and bile salts via
 7alpha-hydroxycholesterol","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activa
tion","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","p38MAPK events","ARMS-mediated activation","PI5P Regulates TP53 A
cetylation","HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing 
HIV-1 Tat"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{15215-EP2298768A1,15215EP2298768A1,Gefitinib,184475-35-2,184475352,Iressa,ZD1839,Irressat,"gefitinib (zd1839)","ZD 1839",ZD-1839,UNII-S65743JHBS,UNIIS65743JHBS,4-(3'-Chloro-4'-fluoroanilino)-7-methox
y-6-(3-morpholinopropoxy)quinazoline,4(3'Chloro4'fluoroanilino)7methoxy6(3morpholinopropoxy)quinazoline,MFCD04307832,CHEMBL939,S65743JHBS,CHEBI:49668,NC,T1181,715055,S1025,3000,Prestw-1270,"NSC 715055
",gefitinib,Gefitinib(Iressa),"Gefitinib (ZD1839)",GEFITINIB}

> <pdid>
PD003385

> <targets>
{EGFR(HER),EGFR}

> <classes>
{"Tyrosine kinase inhibitor","Protein Tyrosine Kinase"}

> <pubchem_cids>
{123631}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 29 32  0  0  0  0            999 V2000
   10.3020    0.0267    0.0000 C   0  0
    8.8020    0.0216    0.0000 C   0  0
    7.9161    1.2320    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.9245   -1.1950    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
    8.3768    2.6577    0.0000 C   0  0
    7.3710    3.7705    0.0000 O   0  0
    9.8442    2.9730    0.0000 N   0  0
   10.3054    4.4003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33518

> <plate>
NCI_AODXI_1

> <well>
D21

> <supplier_cmpd_name>
Fruquintinib

> <ctcr_id>
11314

> <supplier_cmpd_id>
Fruquintinib

> <smiles>
Cc1c(c2c(o1)cc(cc2)Oc1ncnc2cc(c(cc12)OC)OC)C(=O)NC

> <pd_targets>
{KDR,FLT4,FLT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR
 leading to receptor dimerization"}

> <broad_targets>
{KDR}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{Fruquintinib,1194506-26-7,1194506267,HMPL-013,HMPL013,Fruquintinib(HMPL-013),Fruquintinib(HMPL013),UNII-49DXG3M5ZW,UNII49DXG3M5ZW,49DXG3M5ZW,"6-(6,7-dimethoxyquinazolin-4-yl)oxy-N,2-dimethyl-1-benzof
uran-3-carboxamide","6(6,7dimethoxyquinazolin4yl)oxyN,2dimethyl1benzofuran3carboxamide","6-((6,7-dimethoxyquinazolin-4-yl)oxy)-N,2-dimethylbenzofuran-3-carboxamide","6((6,7dimethoxyquinazolin4yl)oxy)N
,2dimethylbenzofuran3carboxamide",6,T2656}

> <pdid>
PD052672

> <targets>
{VEGFRs,VEGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44480399}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 21 23  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 12  8  2  0
 13  9  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 20 13  1  0
 20 21  1  6
M  END
> <name>
NCI_AOD_11

> <id>
33519

> <plate>
NCI_AODXI_1

> <well>
E21

> <supplier_cmpd_name>
Nelarabine

> <ctcr_id>
7563

> <supplier_cmpd_id>
Nelarabine

> <smiles>
COc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{POLA1,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transferase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","E2F mediated regulation of DNA replication","Inhibition of replication initiation of damaged DNA by RB1/E2F1"}

> <broad_targets>
{POLA1}

> <broad_moa>
{"DNA synthesis inhibitor","T cell inhibitor"}

> <synonyms>
{Nelarabine,Nelzarabine,121032-29-9,121032299,Arranon,Atriance,506U78,"GW 506U78",GW-506U78,GW506U78,506U,2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purine,2Amino9betaDarabinofuranosyl6methoxy9Hpu
rine,NSC-686673,NSC686673,"Nelarabine (Arranon)",CHEBI:63612,UNII-60158CV180,UNII60158CV180,"2-Amino-6-methoxypurine arabinoside","2Amino6methoxypurine arabinoside",MAY,NCGC0,T6603,S1213,nelarabine}

> <pdid>
PD003304

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{3011155}

$$$$
NCI_AOD_11
  SciTegic11012413022D

101105  0  0  0  0            999 V2000
   14.3149   -8.2228    0.0000 C   0  0
   13.0128   -7.4781    0.0000 C   0  0
   13.0071   -5.9781    0.0000 O   0  0
   11.7163   -8.2343    0.0000 C   0  0
   10.4150   -7.4866    0.0000 N   0  0
   10.4110   -5.9858    0.0000 C   0  0
   11.7082   -5.2327    0.0000 O   0  0
    9.1097   -5.2380    0.0000 C   0  0
    7.8124   -5.9911    0.0000 C   0  0
    9.1056   -3.7372    0.0000 C   0  0
   10.4029   -2.9841    0.0000 O   0  0
    7.8044   -2.9895    0.0000 C   0  0
    6.5071   -3.7426    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2018   -1.4940    0.0000 O   0  0
    6.4950    0.7599    0.0000 C   0  0
    5.1937    1.5076    0.0000 N   0  0
    3.8950    0.7553    0.0000 C   0  0
    3.8976   -0.7447    0.0000 O   0  0
    2.5937    1.5031    0.0000 C   0  0
    1.2977    0.7477    0.0000 N   0  0
   -0.0044    1.4924    0.0000 C   0  0
   -0.0106    2.9924    0.0000 N   0  0
    1.2854    3.7477    0.0000 C   0  0
    1.2792    5.2477    0.0000 N   0  0
    2.5875    3.0031    0.0000 C   0  0
    3.8834    3.7584    0.0000 C   0  0
   -1.3026    0.7393    0.0000 C   0  0
   -2.6052    1.4848    0.0000 C   0  0
   -3.9026    0.7302    0.0000 C   0  0
   -3.8973   -0.7697    0.0000 N   0  0
   -5.2044    1.4753    0.0000 O   0  0
   -1.3005   -0.7615    0.0000 N   0  0
   -2.5987   -1.5146    0.0000 C   0  0
   -2.5965   -3.0154    0.0000 C   0  0
   -1.2962   -3.7632    0.0000 N   0  0
   -3.8947   -3.7685    0.0000 C   0  0
   -5.1951   -3.0208    0.0000 N   0  0
   -3.8926   -5.2685    0.0000 O   0  0
    7.7929    1.5134    0.0000 C   0  0
    7.7869    3.0142    0.0000 O   0  0
    9.0832    3.7705    0.0000 C   0  0
   10.3843    3.0239    0.0000 O   0  0
   11.6814    3.7772    0.0000 C   0  0
   12.9815    3.0275    0.0000 C   0  0
   12.9832    1.5275    0.0000 O   0  0
   11.6775    5.2772    0.0000 C   0  0
   12.9746    6.0305    0.0000 O   0  0
   10.3766    6.0239    0.0000 C   0  0
   10.3727    7.5239    0.0000 O   0  0
    9.0795    5.2705    0.0000 C   0  0
    7.7763    6.0150    0.0000 O   0  0
    7.7684    7.5158    0.0000 C   0  0
    9.0651    8.2700    0.0000 O   0  0
    9.0603    9.7700    0.0000 C   0  0
   10.3592   10.5219    0.0000 C   0  0
   11.6596    9.7742    0.0000 O   0  0
    7.7589   10.5159    0.0000 C   0  0
    7.7541   12.0159    0.0000 O   0  0
    6.4623    9.7618    0.0000 C   0  0
    5.1586   10.5053    0.0000 O   0  0
    3.8623    9.7490    0.0000 C   0  0
    3.8697    8.2490    0.0000 N   0  0
    2.5594   10.4921    0.0000 O   0  0
    6.4670    8.2618    0.0000 C   0  0
    5.1704    7.5077    0.0000 O   0  0
    9.0953    0.7674    0.0000 C   0  0
   10.4460    1.3899    0.0000 N   0  0
   11.4509    0.2763    0.0000 C   0  0
   10.7023   -1.0235    0.0000 N   0  0
    9.2347   -0.7133    0.0000 C   0  0
   11.7204   -9.7351    0.0000 C   0  0
   10.4231  -10.4882    0.0000 O   0  0
   13.0217  -10.4829    0.0000 N   0  0
   13.0257  -11.9837    0.0000 C   0  0
   14.3270  -12.7314    0.0000 C   0  0
   14.3311  -14.2322    0.0000 C   0  0
   15.5451  -15.0913    0.0000 S   0  0
   15.0825  -16.5181    0.0000 C   0  0
   13.5825  -16.5191    0.0000 C   0  0
   13.1181  -15.0928    0.0000 N   0  0
   12.7012  -17.7338    0.0000 C   0  0
   13.0663  -19.1706    0.0000 S   0  0
   11.7881  -19.9555    0.0000 C   0  0
   10.6466  -18.9823    0.0000 C   0  0
   11.2194  -17.5960    0.0000 N   0  0
    9.1893  -19.3304    0.0000 C   0  0
    8.7621  -20.7682    0.0000 O   0  0
    8.1568  -18.2411    0.0000 N   0  0
    6.6971  -18.5897    0.0000 C   0  0
    5.6646  -17.5005    0.0000 C   0  0
    4.2048  -17.8491    0.0000 C   0  0
    3.1723  -16.7599    0.0000 S   0  3
    1.7133  -17.1083    0.0000 C   0  0
    3.5996  -15.3220    0.0000 C   0  0
   29.5629    1.3209    0.0000 O   0  0
   29.5629   -0.1791    0.0000 S   0  0
   29.5629   -1.6791    0.0000 O   0  5
   28.2637   -0.9287    0.0000 O   0  0
   30.8622   -0.9287    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 21  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 17 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 43  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
 61 66  1  0
 66 54  1  0
 66 67  1  0
 41 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 68  2  0
  4 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 78  2  0
 81 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 83  2  0
 86 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  1  0
 97 98  1  0
 98 99  1  0
 98100  2  0
 98101  2  0
M  CHG  2  94   1  99  -1
M  END
> <name>
NCI_AOD_11

> <id>
33520

> <plate>
NCI_AODXI_1

> <well>
G21

> <supplier_cmpd_name>
Bleomycin sulfate

> <ctcr_id>
6905

> <supplier_cmpd_id>
Bleomycin sulfate

> <smiles>
CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(N)=O)NCC(N)C(N)=O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(N)=O)C3O)c4[nH]cnc4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[S+](C)C.O[S]([O-])(=O)=O

> <pd_targets>
{LIG1,LIG3}

> <pathway_gtopdb>
{Enzyme,Ligase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Chromosome Maintenance","Base Excision Repair","Telomere Maintenance","Resolution of Abasic Sites (AP sites)","Extension of Telomeres","APEX1-Independent Resolution of AP S
ites via the Single Nucleotide Replacement Pathway","Telomere C-strand (Lagging Strand) Synthesis","Processive synthesis on the C-strand of the telomere"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bleomycin sulfate",9041-93-4,9041934,SCHEMBL22367928,AKOS015920266,AK-72792,AK72792,FT-0623143,FT0623143,T6116,S1214,"Bleomycin Sulfate"}

> <pdid>
PD010120

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{91973949,21864427}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1959   -3.0115    0.0000 N   0  0
    6.4926   -3.7656    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33521

> <plate>
NCI_AODXI_1

> <well>
I21

> <supplier_cmpd_name>
Lomustine

> <ctcr_id>
1274

> <supplier_cmpd_id>
Lomustine

> <smiles>
ClCCN(N=O)C(=O)NC1CCCCC1

> <pd_targets>
{STMN4}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS005766022,Tox21_112470_1,Tox211124701,Tox21-112470-1,"Tox21 112470 1",lomustine,13010-47-4,13010474,1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea,1(2Chloroethyl)3cyclohexyl1nitrosourea,Belustine,C
CNU,CeeNU,Cecenu,CINU,Chloroethylcyclohexylnitrosourea,"Urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso-","Urea, N(2chloroethyl)N'cyclohexylNnitroso",Lomustina,Lomustinum,Lomustinu,T1601,79037,"NSC 79
037",Lomustine}

> <pdid>
PD001312

> <targets>
{Apoptosis,Autophagy,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3950}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 10  8  0  0  0  0            999 V2000
   10.2999    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33522

> <plate>
NCI_AODXI_1

> <well>
K21

> <supplier_cmpd_name>
Aminolevulinic acid hydrochloride

> <ctcr_id>
4887

> <supplier_cmpd_id>
Aminolevulinic acid hydrochloride

> <smiles>
Cl.NCC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ALAD}

> <broad_moa>
{"oxidizing agent"}

> <synonyms>
{AKOS026750168,FT-0601317,FT0601317,5-ALA,5ALA,"5-Aminolaevulinic acid hydrochloride","5Aminolaevulinic acid hydrochloride","5-Aminolevulinic acid hydrochloride","5Aminolevulinic acid hydrochloride",5
451-09-2,5451092,"Aminolevulinic acid hydrochloride","5-Amino-4-oxopentanoic acid hydrochloride","5Amino4oxopentanoic acid hydrochloride",Levulan,"Levulan Kerastick",5-Aminolevulinic,5Aminolevulinic,T
1662,18509,1504184,"NSC 18509","ALA hydrochloride","AMINOLEVULINIC ACID HYDROCHLORIDE"}

> <pdid>
PD003147

> <targets>
{}

> <classes>
{antineoplastic,"Photosensitizing Agents"}

> <pubchem_cids>
{71773380,9815326,123608}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 34 35  0  0  1  0            999 V2000
   18.0927   -3.3779    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3927   -6.0004    0.0000 C   0  0  1  0  0  0
   11.6914   -5.2481    0.0000 C   0  0
   12.9927   -5.9959    0.0000 C   0  0
   14.2914   -5.2437    0.0000 C   0  0
   14.2888   -3.7437    0.0000 O   0  0
   15.5920   -5.9910    0.0000 O   0  0
   10.3984   -7.5012    0.0000 C   0  0
    9.1020   -8.2557    0.0000 O   0  0
   11.6998   -8.2471    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  2  0
 16  5  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33523

> <plate>
NCI_AODXI_1

> <well>
M21

> <supplier_cmpd_name>
Methotrexate

> <ctcr_id>
2727

> <supplier_cmpd_id>
Methotrexate

> <smiles>
O.CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <pd_targets>
{SKA,DFRA17,CASP1,DFRA,DHFR,FOLA,THYA,APE1,PTR1,KDM4E,CASP7,MAPT,HMGB1,KMT2A,MEN1,HSD17B10,TDP1,ALDH1A1,TP53,TYMS,LMNA,FFP,APEX1,SLC19A1,BLM,GLA,ALOX15,POLB,HPGD,LMP1,NCOA3,FOLR2,FPGS,SLC46A1,ABCC3,FO
LR1,ATIC,GART}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Membrane receptor",Kinase,Oxidoreductase,Protease,Transferas
e,Eraser,Reader,Hydrolase,"Electrochemical transporter",Writer,Ligase,"Primary active transporter","Cysteine protease","Metallo protease","Lysine demethylase",Bromodomain,"SLC superfamily of solute ca
rriers","Histone acetyltransferase","ATP-binding cassette","Cysteine protease CD clan","Metallo protease MH clan","Jumonji domain-containing","SLC19 family of vitamin transporters","SRC family","SLC46
 family of folate transporters","ABCC subfamily","Cysteine protease C14 family","Metallo protease M18 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","2.1.1.- Methyltransferases","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-
binding cassette transporter family","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","SLC19 family of vitamin transporters",Lipoxygenases,"Prostaglandin synthases","2.3.1.48 Histone ace
tyltransferases (HATs)","SLC46 family of folate transporters","ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Neuronal System","Immune System",Metabolism,"DNA Repair","Metabolism of proteins","RNA Polymerase II Transcription",Mitotic,Apo
ptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Biological oxidations","Cell Cycle Checkpoints","Bas
e Excision Repair","Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Metabolism of nucleotides","Generic Transcription Pathway","Mitotic G1 phase
 and G1/S transition","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","Nonhomol
ogous End-Joining (NHEJ)","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","M Phase","Resolution of Abasic Sites (AP sites)","Metabolism of water-soluble vitamins and cofactors
","Homology Directed Repair","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of lipid metabolism by PPARalpha","Metabolism of steroids","Asparagine N-
linked glycosylation","Nucleobase biosynthesis","Transcriptional Regulation by TP53","G1/S Transition","Apoptotic factor-mediated response","Activation of NMDA receptors and postsynaptic events","Toll
 Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement p
athway","Metabolism of folate and pterines","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Biosynthesi
s of DHA-derived SPMs","PPARA activates gene expression","Bile acid and bile salt metabolism","Transport to the Golgi and subsequent modification","Purine ribonucleoside monophosphate biosynthesis","T
P53 Regulates Transcription of Cell Death Genes","G1/S-Specific Transcription","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma memb
rane","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Biosynthesi
s of D-series resolvins","Recycling of bile acids and salts","ER to Golgi Anterograde Transport","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apopt
osome-mediated cleavage","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Ho
mologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived protectins and resolvins","Cargo concentration in the ER","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuc
lear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{"Methotrexate hydrate","Methotrexate monohydrate",133073-73-1,133073731,"Methotrexate hydrate(1:x)","Methotrexate xhydrate",6745-93-3,6745933,UNII-84DMZ3IHO0,UNII84DMZ3IHO0,84DMZ3IHO0,MLS001401431,MF
CD00150847,"L-Amethopterin hydrate","LAmethopterin hydrate",SMR000449324,Abitrexate(Methotrexate)/,M,T1485,SAM001246985,Methotrexate,CPD000449324}

> <pdid>
PD002823

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{165528}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 62 68  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -4.9103    1.2119    0.0000 C   0  0
   -3.6112    1.9619    0.0000 O   0  0
   -6.2098    1.9627    0.0000 C   0  0  2  0  0  0
   -7.5088    1.2126    0.0000 O   0  0
   -6.2103    3.4635    0.0000 C   0  0  1  0  0  0
   -7.5099    4.2143    0.0000 N   0  0
   -7.5104    5.7151    0.0000 C   0  0
   -6.2114    6.4651    0.0000 O   0  0
   -8.8099    6.4659    0.0000 C   0  0
   -8.8126    7.9659    0.0000 C   0  0
  -10.1130    8.7137    0.0000 C   0  0
  -11.4107    7.9614    0.0000 C   0  0
  -11.4081    6.4614    0.0000 C   0  0
  -10.1077    5.7137    0.0000 C   0  0
   -4.9107    4.2139    0.0000 C   0  0
   -4.9085    5.7140    0.0000 C   0  0
   -3.6085    6.4623    0.0000 C   0  0
   -2.3105    5.7105    0.0000 C   0  0
   -2.3125    4.2105    0.0000 C   0  0
   -3.6125    3.4623    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 35 57  1  0
 57 58  2  3
 58  5  1  0
 58 59  1  0
 59 32  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33524

> <plate>
NCI_AODXI_1

> <well>
O21

> <supplier_cmpd_name>
Paclitaxel

> <ctcr_id>
4999

> <supplier_cmpd_id>
Paclitaxel

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <pd_targets>
{KMT2A,MEN1,LMNA,ITGAV,ITGB3,TUBB2B,RORC,FFP,SLCO1B3,SLCO1B1,MAPT,CYP3A4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PMP22,AMPC,THPO,NPSR1,BLM,ABCB11,TH
RB,HIF1A,MERTK,GROES,GROL,LEF,GMNN,CYP2C9,CCKAR,BOTA,RECQL,TUBB5,NR1I2,CYP1A2,MC5R,ERBB2,OPRD1,TACR2,MTOR,FYN,ABCB1,NOD2,TLR4,BCL2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Membrane receptor","Structural protein",Enzyme,"Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Ion channel",Reader
,Protease,"Nuclear receptor",Transferase,"Electrochemical transporter","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Primary active transporter",Kinase,"Other ion channel",Bromodo
main,"Cysteine protease","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Protein Kinas
e","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Miscellaneous ion channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of
 organic anion transporting polypeptides","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group A","TK protein kinase group"
,"Metallo protease MAE clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Atypical protein kinase group","Bcl-2 family","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase Axl fam
ily","Metallo protease M34 family","Cytochrome P450 2C9","Cholecystokinin receptor","Metallo protease M27 family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1","Melanoc
ortin receptor","Tyrosine protein kinase EGFR family","Opioid receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Atypical protein kinase FRAP s
ubfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","ATP-bind
ing cassette transporter family",Tubulins,"Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family",Integrins,"1F. Retinoic acid-related orphans","SLCO family of organic anion transporting pol
ypeptides","CYP3 family","Neuropeptide S receptor","ABCB subfamily","1A. Thyroid hormone receptors","Receptor kinases","CYP2 family: drug metabolising subset","Cholecystokinin receptors","1I. Vitamin 
D receptor-like receptors","CYP1 family","Melanocortin receptors","Opioid receptors","Tachykinin receptors",Atypical,"Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kin
ase-related kinases (PIKK) family","NOD-like receptor family","Toll-like receptor family","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,Disease,"DNA Repair","Metabolism of proteins","Cellular responses to external stimuli","
Signal Transduction","Immune System",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Nervous system development","Platelet activation","signal
ing and aggregation","Infectious disease","DNA Double-Strand Break Repair","Post-translational protein modification","Cellular responses to stress","Cell surface interactions at the vascular wall","Bi
ological oxidations","Signaling by GPCR","Abacavir transport and metabolism","Innate Immune System","M Phase","Generic Transcription Pathway","Metabolism of steroids","Neurotransmitter receptors and p
ostsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","L
eishmania infection","Homology Directed Repair",SUMOylation,"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Mitotic G1 phase and G1/S transition","Phase I - Functionalization 
of compounds","GPCR ligand binding","Mitotic G2-G2/M phases","Axon guidance","HIV Infection","Abacavir transmembrane transport","Toll-like Receptor Cascades","Nucleotide-binding domain","leucine rich 
repeat containing receptor (NLR) signaling pathways","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Activation of NMDA receptors and posts
ynaptic events","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate ta
rget proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","G1/S Transition","Cytochrome P450 - arranged by substrate type","Clas
s A/1 (Rhodopsin-like receptors)","Neurotoxicity of clostridium toxins","G2/M Transition","Semaphorin interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Toll Like R
eceptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade",Inflammasomes,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Synthesis of bile acids and bile 
salts","SUMOylation of intracellular receptors","Activation of the pre-replicative complex",Xenobiotics,"Peptide ligand-binding receptors","Toxicity of botulinum toxin type A (botA)","Centrosome matur
ation","Sema4D in semaphorin signaling","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","MyD88-independent TL
R4 cascade","The NLRP1 inflammasome","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Loss of proteins required for interphase microtubule org
anization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachykinins","Regu
lation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III","Regulation of TP53 Degradation","activated TAK1 mediates
 p38 MAPK activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TLR4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SBI-0051168.P003,SBI0051168.P003,AB0008536,EU-0101201,EU0101201,P1632,C07394,paclitaxel,33069-62-4,33069624,C47H51NO14,"Paclitaxel - Taxol","Paclitaxel  Taxol",S1150_Selleck,S1150Selleck,S1150-Sellec
k,"S1150 Selleck",Spectrum_001536,Spectrum001536,Spectrum-001536,"Spectrum 001536",Spectrum2_000872,Spectrum2000872,Spectrum2-000872,"Spectrum2 000872",Spectrum3_001057,Spectrum3001057,Spectrum3-00105
7,"Spectrum3 001057",Spectrum4_001197,Spectrum4001197,Spectrum4-001197,"Spectrum4 001197",Spectrum5_001491,Spectrum5001491,Spectrum5-001491,"Spectrum5 001491",Probes2_000350,Probes2000350,Probes2-0003
50,"Probes2 000350",Lopac0_001201,Lopac0001201,Lopac0-001201,"Lopac0 001201",BSPBio_00115,BSPBio00115,BSPBio-00115,"BSPBio 00115",T3S2372,T0968,1503908,7-Epitaxol,Paclitaxel,PACLITAXEL}

> <pdid>
PD000814

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{441276}

$$$$
NCI_AOD_11
  SciTegic11012413022D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 Pt  0  0
    1.3000   -0.7500    0.0000 N   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    2.5993    0.0004    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33525

> <plate>
NCI_AODXI_1

> <well>
A22

> <supplier_cmpd_name>
Cisplatin

> <ctcr_id>
1976

> <supplier_cmpd_id>
Cisplatin

> <smiles>
N[Pt](N)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{XIAP}

> <broad_moa>
{"DNA alkylating agent","DNA synthesis inhibitor"}

> <synonyms>
{"azanide; dichloroplatinum(2+)","azanide; bis(chloranyl)platinum(2+)",FT-0623946,FT0623946,A809760,AKOS027470117,cis-Diaminedichloroplatinum,cisDiaminedichloroplatinum,cis-Diamminedichlorplatine,cisD
iamminedichlorplatine,"cis-Dichlorodiamine platinum","cisDichlorodiamine platinum","Platinum, diamminedichloro-","Platinum, diamminedichloro",azanide;dichloroplatinum,119875,NSC119875,S1166,"NSC 11987
5
NSC 119875",Cisplatin}

> <pdid>
PD021732

> <targets>
{DNA/RNA Synthesis,Autophagy,DNA Alkylator/Crosslinker,Ferroptosis}

> <classes>
{DNA Damage,Radiation-Sensitizing Agents,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24191118,86820626,2767}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 17 18  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33526

> <plate>
NCI_AODXI_1

> <well>
C22

> <supplier_cmpd_name>
Floxuridine

> <ctcr_id>
2655

> <supplier_cmpd_id>
Floxuridine

> <smiles>
OCC1OC(CC1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{SMN1,MAPT,TMK,TK1,ALDH1A1,TP53,CHRM1,KMT2A,MEN1,MTOR,TYMS,LMNA,TGR,SKA,UL23}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor",Reader,Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,"Methyl-lysine/argini
ne binding protein","Small molecule receptor (family A GPCR)",Bromodomain,"Protein Kinase","Tudor domain","Monoamine receptor","Atypical protein kinase group","Acetylcholine receptor","Atypical protei
n kinase PIKK family","Atypical protein kinase FRAP subfamily","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Metabolism of non-coding RNA","Transmission across Chemical Synapses",Mitotic,"B
iological oxidations","Cell Cycle Checkpoints","Signaling by GPCR","RNA Polymerase II Transcription","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phas
e and G1/S transition","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","GPCR ligand binding","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic eve
nts","G1/S Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Post NMDA receptor activation events"
,"G1/S-Specific Transcription","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Stabilization of p53","M
uscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","M Phase","Mitotic Metaphase and A
naphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","DNA synthesis inhibitor"}

> <synonyms>
{5-Fluoro-2'-deoxyuridine,5Fluoro2'deoxyuridine,"5 Fluoro 2' deoxyuridine",Floxuridin,FdUrd,Deoxyfluorouridine,"NSC 27640","Uridine, 2'-deoxy-5-fluoro-","Uridine, 2'deoxy5fluoro","Uridine, 2' deoxy 5 
fluoro",2968-28-7,2968287,"2968 28 7",5-FUD,5FUD,27640,SAM002589947,Floxuridine,CPD001496941}

> <pdid>
PD001094

> <targets>
{}

> <classes>
{"Thymidylate synthetase inhibitor"}

> <pubchem_cids>
{3363}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 28 29  0  0  1  0            999 V2000
   -1.3047   -9.7581    0.0000 C   0  0
   -1.3042   -8.2581    0.0000 C   0  0
   -2.6033   -7.5081    0.0000 C   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -0.0043   -6.0064    0.0000 C   0  0  2  0  0  0
    1.2952   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0048    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8935   -3.7569    0.0000 N   0  0
    3.8914   -5.2577    0.0000 C   0  0
    2.5911   -6.0055    0.0000 O   0  0
    5.1896   -6.0107    0.0000 C   0  0
    5.1898   -7.5108    0.0000 C   0  0
    6.4888   -8.2607    0.0000 N   0  0
    7.7878   -7.5107    0.0000 C   0  0
    7.7878   -6.0107    0.0000 C   0  0
    6.4888   -5.2607    0.0000 N   0  0
   -1.3025   -5.2533    0.0000 B   0  0
   -1.3004   -3.7533    0.0000 O   0  0
   -2.6029   -6.0011    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33527

> <plate>
NCI_AODXI_1

> <well>
E22

> <supplier_cmpd_name>
Bortezomib

> <ctcr_id>
2910

> <supplier_cmpd_id>
Bortezomib

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O

> <pd_targets>
{ELANE,CTSG,CMA1,PSMB8,PSMB1,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD1
3,PSMD14,PSMD2,PSMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1,CTSA,CA7,MTCA1,CA5A,CA1,CA3,CA5B,CA14,CA2,CA12,F2,CA4,CTRB1,CA9,CA13,CA6,CA15,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,Lyase,Hydrolase,"Serine protease","Threonine protease","Metallo protease","Serine protease PA clan","Threonine protease PBT clan","Metallo protease MP clan",
"Serine protease SC clan","Serine protease S1A subfamily","Threonine protease T1A subfamily","Metallo protease M67 family","Serine protease S10 family","Threonine protease T1B subfamily","Metallo prot
ease M67A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Carbonic anhydrases","Anti-infective targets","PA: Serine (S) Peptidases","PB: Threonine (T) Peptidases","SC: Serine (S) Peptidases","Ant
imalarial targets","S1: Chymotrypsin","T1: Proteasome","S10: Carboxypeptidase Y","Other antimalarial targets"}

> <pathway_reactome>
{"Immune System",Disease,"Extracellular matrix organization","Cell Cycle","Metabolism of proteins",Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Innate Immune Sys
tem","Infectious disease","Degradation of the extracellular matrix",Mitotic,"Post-translational protein modification","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","O2
/CO2 exchange in erythrocytes","Diseases of hemostasis","Metabolism of vitamins and cofactors","Cellular responses to stress","Complement cascade","Infection with Mycobacterium tuberculosis","Activati
on of Matrix Metalloproteinases","Regulation of mitotic cell cycle","Asparagine N-linked glycosylation","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Defects of
 contact activation system (CAS) and kallikrein/kinin system (KKS)","Metabolism of water-soluble vitamins and cofactors","Cellular response to hypoxia","Regulation of Complement cascade","Response of 
Mtb to phagocytosis","APC/C-mediated degradation of cell cycle proteins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Inter
leukin-12 family signaling","Defective factor VIII causes hemophilia A","Cobalamin (Cbl","vitamin B12) transport and metabolism","Regulation of gene expression by Hypoxia-inducible Factor","Suppressio
n of apoptosis","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Defective F8 cleavage by th
rombin","APC/C:Cdc20 mediated degradation of mitotic proteins","Sialic acid metabolism","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","APC:Cdc20 mediated degrada
tion of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9,PSMD1,PSMD2,RELA}

> <broad_moa>
{"NFkB pathway inhibitor","proteasome inhibitor"}

> <synonyms>
{Bortezomib,179324-69-7,179324697,Velcade,PS-341,PS341,LDP-341,LDP341,"Bortezomib (PS-341)","Bortezomib (PS341)","Ps 341",UNII-69G8BD63PP,UNII69G8BD63PP,"Bortezomib (Velcade)",MLN-341,MLN341,MG-341,MG
341,NSC-681239,NSC681239,69G8BD63PP,CHEMBL325041,"Peptide boronate",CHEBI:52717,MFCD09056737,NCGC00242506-02,NCGC0024250602,S1013,DS,T2399,10008822,681239,"NSC 681239",bortezomib,BORTEZOMIB}

> <pdid>
PD003632

> <targets>
{Proteasome Inhibitors,Apoptosis,Autophagy,NF-ºB,Proteasome}

> <classes>
{Proteasome inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{387447}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 33 37  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 N   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4998    3.7409    0.0000 C   0  0
   -7.7962    2.9864    0.0000 C   0  0
   -7.7910    1.4864    0.0000 C   0  0
   -6.4894    0.7409    0.0000 C   0  0
   -5.1930    1.4954    0.0000 N   0  0
   -9.0881    0.7315    0.0000 N   0  0
  -10.3910    1.4749    0.0000 C   0  0
  -11.6862    0.7183    0.0000 C   0  0
  -11.6787   -0.7816    0.0000 N   0  0
  -10.3758   -1.5251    0.0000 C   0  0
   -9.0806   -0.7685    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 10 24  1  0
 24 25  2  0
 25  7  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 26 32  1  0
 32  4  1  0
 32 33  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33528

> <plate>
NCI_AODXI_1

> <well>
G22

> <supplier_cmpd_name>
Palbociclib

> <ctcr_id>
3109

> <supplier_cmpd_id>
Palbociclib

> <smiles>
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O

> <pd_targets>
{DAPK3,CHEK1,CLK4,LRRK2,CCND1,CCND2,CCND3,CDK4,FLT3,CDK6,CDK9,PRKX,NEK2,PRKD3,MAP4K5,CCNT1,CDK2,JAK3,CLK2,MST1R,PRKAA1,MAP4K4,DYRK1A,DYRK1B,TAOK1,CDK5,RPS6KA3,MAPK9,CCNA2,MAP4K2,ROCK2,PAK4,ALK,RET,MET
,MAPK8,CCNB1,CDK1,CCNE1,TTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","TKL protein kinase group","TK protein kinase group","AGC protein kinase group","Other protein kinase group","ST
E protein kinase group","CAMK protein kinase DAPK family","CAMK protein kinase CAMK1 family","CMGC protein kinase CLK family","TKL protein kinase LRRK family","Tyrosine protein kinase PDGFR family","C
MGC protein kinase CDK family","AGC protein kinase PKA family","Other protein kinase NEK family","CAMK protein kinase PKD family","STE protein kinase STE20 family","Tyrosine protein kinase JakA family
","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","AGC protein kinase RSK family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase STKR fam
ily","Tyrosine protein kinase Ret family","Other protein kinase TTK family","CAMK protein kinase CHK1 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase KHS subfamily","CMGC protein k
inase CDC2 subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase MSN subfamily","CMGC protein kinase Dyrk1 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK5 subfami
ly","AGC protein kinase RSK subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Death-associated kinase (DAPK) family","CAMK-like (CAMKL) family","CLK family","TKL: Tyrosine kinase-like
","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family","Other protein kinases","Protein kinase D (PKD) family","STE20 family","Dual-specificity tyrosine-(Y)-pho
sphorylation regulated kinase (DYRK) family","RSK family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","CHK1 subfamily","Leucine-rich repeat kinase (LRRK) family","Receptor tyrosine
 kinases (RTKs)","CDK4 subfamily","CDK9 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","KHS subfamily","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","AMPK subfamil
y","MSN subfamily","Dyrk1 subfamily","TAO subfamily","CDK5 subfamily","RSK subfamily","JNK subfamily","Rho kinase","PAKB subfamily","TTK family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family",
"Janus kinase (JakA) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Programmed Cell Death","DNA Repair","Signal Transduction","Cell Cycle",Disease,Metabolism,"Gene expression (Transcription)","Immune System","Cellular responses to external stimuli","Developmental Bi
ology",Apoptosis,"DNA Double-Strand Break Repair","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Receptor Tyrosine Kinases",Mitotic,"Infectious disease","Metabolism of lipids","RNA Polymer
ase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Innate Immune System","Nervous system development","Caspase activation via extrinsic apoptotic signalling pa
thway","Homology Directed Repair","Signaling by PTK6","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","HIV Infection","Leishmania infection","Regulation of mitotic cell cycle","
Sphingolipid metabolism","Generic Transcription Pathway","Signaling by Interleukins","Signaling by MST1","Cellular Senescence","M Phase","Toll-like Receptor Cascades","Axon guidance","Caspase activati
on via Dependence Receptors in the absence of ligand","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PTK6 promotes HIF1A stabilization","Insulin receptor signalling cas
cade","G1 Phase","HIV Life Cycle","Leishmania parasite growth and survival","APC/C-mediated degradation of cell cycle proteins","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53"
,"Interleukin-2 family signaling","Oxidative Stress Induced Senescence","G0 and Early G1","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by
 ROBO receptors","RET signaling","HDR through Homologous Recombination (HRR)","IRS-mediated signalling","Cyclin D associated events in G1","Late Phase of HIV Life Cycle","Anti-inflammatory response fa
vouring Leishmania parasite infection","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","Interleukin-15 signaling","Mitotic Anaphase","MyD88
 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Activation of RAC1","Homologous DNA Pairing and Strand Exchange","PI3K Cascade","Transcription of the HIV genome","ADORA2B medi
ated anti-inflammatory cytokines production","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation
","Separation of Sister Chromatids","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition of cell attachment and migration","Presynaptic phase of
 homologous DNA pairing and strand exchange","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP5
3 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Tat-mediated elongation of the HIV-1 transcript","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation","Activation of 
the AP-1 family of transcription factors","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Palbociclib,571190-30-2,571190302,PD0332991,Ibrance,PD-0332991,"PD 0332991",UNII-G9ZF61LE7G,UNIIG9ZF61LE7G,"Palbociclib free base",Palbociclib-d8,Palbociclibd8,PD-332991,PD332991,"571190-30-2 (free b
ase)","571190302 (free base)",MFCD11840850,G9ZF61LE7G,Palbociclib(PD0332991),"PD 332991",CHEBI:85993,(d8)-Palbociclib,(d8)Palbociclib,T1785,T6239,758247,S1116,"Palbociclib hydrochloride"}

> <pdid>
PD003263

> <targets>
{CDK}

> <classes>
{}

> <pubchem_cids>
{5330286}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20  6  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33529

> <plate>
NCI_AODXI_1

> <well>
I22

> <supplier_cmpd_name>
Pomalidomide

> <ctcr_id>
686

> <supplier_cmpd_id>
Pomalidomide

> <smiles>
Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12

> <pd_targets>
{GAPC,IL1B,CRBN,IL6,MDC1,TNF,CSF2,CCL3,IKZF3,IKZF1,CUL4A,DDB1,RBX1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Disease,"DNA Repair","Immune System","Gene expression (Transcription)","Signal Transduction",Metabolism,"Infectious disease","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","RN
A Polymerase II Transcription","Signaling by GPCR","Metabolism of lipids","Leishmania infection","SARS-CoV Infections","Homology Directed Repair","Signaling by Interleukins","Generic Transcription Pat
hway","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Cell recruitment (pro-inflammatory response)","Potential therapeutics for SARS","Leishmania parasite growth and
 survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-10 signaling","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Biosyn
thesis of DPA-derived SPMs","Purinergic signaling in leishmaniasis infection","Anti-inflammatory response favouring Leishmania parasite infection","Processing of DNA double-strand break ends","RUNX1 r
egulates transcription of genes involved in differentiation of myeloid cells","Peptide ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production"
,"Chemokine receptors bind chemokines"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor","tumor necrosis factor production inhibitor"}

> <synonyms>
{C404,Pomalidomide,19171-19-8,19171198,"4-amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione","4amino2(2,6dioxopiperidin3yl)isoindoline1,3dione",Actimid,CC-4047,CC4047,Pomalyst,Imnovid,"4-Amino-2-
(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione","4Amino2(2,6dioxo3piperidyl)isoindoline1,3dione",4-Aminothalidomide,4Aminothalidomide,"Pomalidomide (CC-4047)","Pomalidomide (CC4047)",3-Amino-N-(2,3Amino
N(2,6-dioxo-3-piperi,6dioxo3piperi,T2384,775351,S1567}

> <pdid>
PD004117

> <targets>
{TNF-alpha,COX,Apoptosis,Ligand for E3 Ligase}

> <classes>
{Apoptosis,PROTAC}

> <pubchem_cids>
{134780}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 40 44  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  -10.4068    5.9800    0.0000 N   0  0
  -11.7031    5.2236    0.0000 C   0  0
  -13.0071    5.9649    0.0000 N   0  0
  -14.3012    5.2063    0.0000 C   0  0
  -14.2912    3.7063    0.0000 C   0  0
  -12.9872    2.9650    0.0000 C   0  0
  -11.6932    3.7236    0.0000 N   0  0
  -12.9742    1.4642    0.0000 N   0  0
  -11.6684    0.7243    0.0000 C   0  0
  -10.3769    1.4873    0.0000 C   0  0
   -9.0704    0.7505    0.0000 C   0  0
   -9.0552   -0.7495    0.0000 C   0  0
  -10.3466   -1.5125    0.0000 C   0  0
  -11.6532   -0.7757    0.0000 C   0  0
  -12.9453   -1.5392    0.0000 P   0  0
  -12.9310   -3.0391    0.0000 O   0  0
  -14.2516   -0.8020    0.0000 C   0  0
  -14.2370   -2.3017    0.0000 C   0  0
  -15.5852    2.9477    0.0000 Cl  0  0
   -7.8081    7.4913    0.0000 O   0  0
   -6.5104    8.2436    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 24 38  1  0
 16 39  1  0
 39 40  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33530

> <plate>
NCI_AODXI_1

> <well>
K22

> <supplier_cmpd_name>
Brigatinib

> <ctcr_id>
11338

> <supplier_cmpd_id>
Brigatinib

> <smiles>
CN1CCN(CC1)C1CCN(CC1)c1cc(c(cc1)Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)OC

> <pd_targets>
{EGFR,ROS1,INSR,FLT3,IGF1R,ALK,ABL1,MET,ERBB4,ERBB2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Sev family","Tyrosine protein kinase InsR family","T
yrosine protein kinase PDGFR family","TKL protein kinase STKR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Met family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Type XVII RTKs: ROS receptors","Type II RTKs: Insulin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor famil
y","Abl family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Neuronal System","Signaling by GPCR","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Infectious disease
","Nervous system development","Transmission across Chemical Synapses","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by Insulin receptor","Signaling by Type 1 Insulin-like Gro
wth Factor 1 Receptor (IGF1R)","Leishmania infection","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","G alpha (q) signalling events","Negative regulation of the PI3K
/AKT network","Insulin receptor signalling cascade","IGF1R signaling cascade","Parasite infection","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Gastrin-CREB signal
ling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","IRS-mediated signalling","IRS-related events triggered by IGF1R","Leishmania phagocytosis","Sema4D in semaphorin signal
ing","Post NMDA receptor activation events","EGFR Transactivation by Gastrin","PI3K Cascade","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration","Long-term pot
entiation","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
{ALK,EGFR}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor","EGFR inhibitor"}

> <synonyms>
{"Brigatinib (USAN:INN)","Brigatinib; AP26113",CHEMBL3545311,SCHEMBL11916361,EX-A775,EXA775,AMY10294,BCP17214,BDBM50185140,MFCD29472221,NSC784728,NSC787457,AKOS030257612,ZINC148723177,CS-4278,CS4278,D
B12267,NSC-784728,NSC-787457,SB40412,NCGC00483924-01,NCGC0048392401,AC-299,AC299,T3621,Brigatinib}

> <pdid>
PD012803

> <targets>
{ALK,ROS1,IGF-1R,FLT3,"EGFR (C797S/del19)"}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,JAK/STAT signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{68165256}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 41 46  0  0  0  0            999 V2000
    7.7988   -1.4819    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5112   -6.1125    0.0000 O   0  0
   -2.0454   -7.5384    0.0000 C   0  0
   -2.9216   -8.7537    0.0000 C   0  0
   -2.3070  -10.1229    0.0000 N   0  0
   -3.1847  -11.3404    0.0000 C   0  0
   -2.5701  -12.7096    0.0000 C   0  0
   -3.4478  -13.9270    0.0000 S   0  0
   -2.8335  -15.2954    0.0000 O   0  0
   -4.9401  -13.7752    0.0000 O   0  0
   -4.3256  -15.1433    0.0000 C   0  0
   -0.5454   -7.5360    0.0000 C   0  0
   -0.0841   -6.1087    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7876    1.5211    0.0000 O   0  0
    7.7802    3.0220    0.0000 C   0  0
    9.0740    3.7810    0.0000 C   0  0
    9.0637    5.2810    0.0000 C   0  0
    7.7595    6.0220    0.0000 N   0  0
    7.4379    7.4863    0.0000 N   0  0
    5.9450    7.6327    0.0000 C   0  0
    5.3444    6.2582    0.0000 N   0  0
    6.4656    5.2630    0.0000 C   0  0
    6.4760    3.7630    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 18 27  2  0
 27 28  1  0
 28 16  2  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 36  1  0
 40 41  1  0
 41 33  2  0
M  END
> <name>
NCI_AOD_11

> <id>
33531

> <plate>
NCI_AODXI_1

> <well>
M22

> <supplier_cmpd_name>
ARRY-380

> <ctcr_id>
5591

> <supplier_cmpd_id>
ARRY-380

> <smiles>
Cc1cc(Nc2ncnc3ccc(cc23)c4oc(CNCCS(=O)(=O)C)cc4)ccc1Oc5ccn6ncnc6c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{ER2INHIBITOR,Arry-380,Arry380,937265-83-3,937265833,HER2-Inhibitor-1,HER2Inhibitor1,"ARRY-380 (analog )","ARRY380 (analog )","ARRY-380 Analog","ARRY380 Analog",UNII-H32S1659ED,UNIIH32S1659ED,"Arry 38
0",H32S1659ED,"937265-83-3 (ARRY-380 analog)","937265833 (ARRY380 analog)","HER2 Inhibitor 1",cc-595,cc595,CHEMBL4303303,SCHEMBL10169911,C29H27N7O4S,DTXSID00239555,T2518,S2752,ARRY380}

> <pdid>
PD012935

> <targets>
{HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{42598643}

$$$$
NCI_AOD_11
  SciTegic11012413022D

 30 33  0  0  1  0            999 V2000
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.1130   -0.0905    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    2.5989   -0.0002    0.0000 C   0  0
    1.3015    2.2494    0.0000 C   0  0
    1.3019    0.7494    0.0000 N   0  0
    2.6012   -0.0002    0.0000 C   0  0
    0.0022    2.9989    0.0000 N   0  0
    6.6257    0.4635    0.0000 C   0  0
    7.5074   -0.7500    0.0000 N   0  0
    6.6257   -1.9635    0.0000 N   0  0
    9.0074   -0.7500    0.0000 C   0  0
    7.0884    1.8885    0.0000 C   0  0
    7.5517    3.3152    0.0000 N   0  0
   -3.8971    0.7500    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  1  6
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 20 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 12  2  0
 25 27  1  0
 24 28  1  0
 28 29  3  0
  3 30  1  0
M  END
> <name>
NCI_AOD_11

> <id>
33532

> <plate>
NCI_AODXI_1

> <well>
O22

> <supplier_cmpd_name>
Lorlatinib

> <ctcr_id>
11907

> <supplier_cmpd_id>
Lorlatinib

> <smiles>
c1cc(cc2c1C(=O)N(C)Cc1c(c3cc(O[C@@H]2C)c(nc3)N)c(n(n1)C)C#N)F

> <pd_targets>
{LTK,FES,ALK,PTK2B,FRK,NTRK2,TNK2,NTRK1,NTRK3,FER,ROS1,PTK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fer family","TKL protein kinase STKR family","Tyrosin
e protein kinase Fak family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Sev family","TKL protein kinase STK
R Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) rec
eptor family","Fer family","Fak family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Signal Transduction",Disease,"Nervous system development","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Signaling by R
eceptor Tyrosine Kinases","Infectious disease","Axon guidance","Signaling by Interleukins","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by SCF-KIT","Leishmania infection","Semaphorin
 interactions","Interleukin-2 family signaling","PTEN Regulation","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","Parasite infection","CRMPs in Sema3A signaling","Interleukin-2 signaling","Re
gulation of PTEN stability and activity","Activation of TRKA receptors","Signalling to ERKs","Activated NTRK3 signals through PI3K","Leishmania phagocytosis","NGF-independant TRKA activation","Prolong
ed ERK activation events","FCGR3A-mediated phagocytosis","ARMS-mediated activation"}

> <broad_targets>
{ALK,FES,ROS1}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{2641AH,Lorlatinib,1454846-35-5,1454846355,PF-06463922,PF06463922,Loratinib,Lorbrena,UNII-OSP71S83EU,UNIIOSP71S83EU,"PF 06463922",OSP71S83EU,CHEMBL3286830,C21H19FN6O2,"Lorlatinib (PF-06463922)","Lorla
tinib (PF06463922)","1454846-35-5 (free base)","1454846355 (free base)",MFCD28144520,lorlatinibum,Lorviqua,PF-,PF,T3061}

> <pdid>
PD013003

> <targets>
{ALK,"ALK (L1196M)",ROS1,"LTK (TYK1)",Apoptosis,ROS}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71731823}

$$$$
